-
1
-
-
5244255090
-
N2 mechanistic spectrum and other concepts
-
N2 mechanistic spectrum and other concepts. J Comput Chem 1999, 20:114-128.
-
(1999)
J Comput Chem
, vol.20
, pp. 114-128
-
-
Bickelhaupt, F.M.1
-
2
-
-
34250366259
-
Transition-state energy and position along the reaction coordinate in an extended activation strain model
-
de Jong GT, Bickelhaupt FM. Transition-state energy and position along the reaction coordinate in an extended activation strain model. ChemPhysChem 2007, 8:1170-1181.
-
(2007)
ChemPhysChem
, vol.8
, pp. 1170-1181
-
-
de Jong, G.T.1
Bickelhaupt, F.M.2
-
3
-
-
77954595281
-
The activation strain model of chemical reactivity
-
van Zeist W-J, Bickelhaupt FM. The activation strain model of chemical reactivity. Org Biomol Chem 2010, 8:3118-3127.
-
(2010)
Org Biomol Chem
, vol.8
, pp. 3118-3127
-
-
van Zeist, W.-J.1
Bickelhaupt, F.M.2
-
4
-
-
84898732822
-
Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions
-
Fernández I. Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions. Phys Chem Chem Phys 2014, 16:7662-7671.
-
(2014)
Phys Chem Chem Phys
, vol.16
, pp. 7662-7671
-
-
Fernández, I.1
-
5
-
-
84903288731
-
The activation strain model and molecular orbital theory: understanding and designing chemical reactions
-
Fernández I, Bickelhaupt FM. The activation strain model and molecular orbital theory: understanding and designing chemical reactions. Chem Soc Rev 2014, 43:4953-4967.
-
(2014)
Chem Soc Rev
, vol.43
, pp. 4953-4967
-
-
Fernández, I.1
Bickelhaupt, F.M.2
-
6
-
-
0012900907
-
An ab initio molecular orbital study of organic reactions. The energy, charge, and spin decomposition analyses at the transition state and along the reaction pathway
-
Nagase S, Morokuma K. An ab initio molecular orbital study of organic reactions. The energy, charge, and spin decomposition analyses at the transition state and along the reaction pathway. J Am Chem Soc 1978, 100:1666-1672.
-
(1978)
J Am Chem Soc
, vol.100
, pp. 1666-1672
-
-
Nagase, S.1
Morokuma, K.2
-
7
-
-
0001122813
-
Influence of molecular distortions upon reactivity and stereochemistry in nucleophilic additions to acetylenes
-
Strozier RW, Caramella P, Houk KN. Influence of molecular distortions upon reactivity and stereochemistry in nucleophilic additions to acetylenes. J Am Chem Soc 1979, 101:1340-1343.
-
(1979)
J Am Chem Soc
, vol.101
, pp. 1340-1343
-
-
Strozier, R.W.1
Caramella, P.2
Houk, K.N.3
-
9
-
-
35948953157
-
Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity
-
Ess DH, Houk KN. Distortion/interaction energy control of 1, 3-dipolar cycloaddition reactivity. J Am Chem Soc 2007, 129:10646-10647.
-
(2007)
J Am Chem Soc
, vol.129
, pp. 10646-10647
-
-
Ess, D.H.1
Houk, K.N.2
-
12
-
-
54549113272
-
N2 substitution at group 14 atoms: origin of reaction barriers and reasons for their absence
-
N2 substitution at group 14 atoms: origin of reaction barriers and reasons for their absence. Chem Asian J 2008, 3:1783-1792.
-
(2008)
Chem Asian J
, vol.3
, pp. 1783-1792
-
-
Bento, A.P.1
Bickelhaupt, F.M.2
-
15
-
-
84875133422
-
Acid-catalyzed nucleophilic additions to carbonyl groups: is the accepted mechanism the rule or an exception?
-
Reyes L, Nicolás-Vázquez I, Mora-Diez N, Alvarez-Idaboy JR. Acid-catalyzed nucleophilic additions to carbonyl groups: is the accepted mechanism the rule or an exception? J Org Chem 2013, 78:2327-2335.
-
(2013)
J Org Chem
, vol.78
, pp. 2327-2335
-
-
Reyes, L.1
Nicolás-Vázquez, I.2
Mora-Diez, N.3
Alvarez-Idaboy, J.R.4
-
16
-
-
84886890675
-
Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion
-
Pintér B, van Speybroeck V, Waroquier M, Geerlings P, de Proft F. Trans effect and trans influence: importance of metal mediated ligand-ligand repulsion. Phys Chem Chem Phys 2013, 15:17354-17365.
-
(2013)
Phys Chem Chem Phys
, vol.15
, pp. 17354-17365
-
-
Pintér, B.1
van Speybroeck, V.2
Waroquier, M.3
Geerlings, P.4
de Proft, F.5
-
17
-
-
84884903781
-
Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges
-
Mó O, Lamsabhi AM, Yáñez M, Heverly Coulson GS, Boyd RJ. Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges. J Comput Chem 2013, 34:2537-2547.
-
(2013)
J Comput Chem
, vol.34
, pp. 2537-2547
-
-
Mó, O.1
Lamsabhi, A.M.2
Yáñez, M.3
Heverly Coulson, G.S.4
Boyd, R.J.5
-
18
-
-
84878256290
-
60 prefer [6,6] over [5,6] bonds?
-
60 prefer [6, 6] over [5, 6] bonds? Chemistry 2013, 19:7416-7422.
-
(2013)
Chemistry
, vol.19
, pp. 7416-7422
-
-
Fernández, I.1
Solà, M.2
Bickelhaupt, F.M.3
-
20
-
-
48749096518
-
Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models
-
Ess DH, Houk KN. Theory of 1, 3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models. J Am Chem Soc 2008, 130:10187-10198.
-
(2008)
J Am Chem Soc
, vol.130
, pp. 10187-10198
-
-
Ess, D.H.1
Houk, K.N.2
-
21
-
-
67650558411
-
Reactivity and regioselectivity in 1,3-dipolar cycloadditions of azides to strained alkynes and alkenes: a computational study
-
Schoenebeck F, Ess DH, Jones GO, Houk KN. Reactivity and regioselectivity in 1, 3-dipolar cycloadditions of azides to strained alkynes and alkenes: a computational study. J Am Chem Soc 2009, 131:8121-8133.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 8121-8133
-
-
Schoenebeck, F.1
Ess, D.H.2
Jones, G.O.3
Houk, K.N.4
-
22
-
-
81255195759
-
Origins of the diastereoselectivity in hydrogen bonding directed Diels-Alder reactions of chiral dienes with achiral dienophiles: a computational study
-
Agopcan S, Çelebi-Olçum N, Uçişik MN, Sanyal A, Aviyente V. Origins of the diastereoselectivity in hydrogen bonding directed Diels-Alder reactions of chiral dienes with achiral dienophiles: a computational study. Org Biomol Chem 2011, 9:8079-8088.
-
(2011)
Org Biomol Chem
, vol.9
, pp. 8079-8088
-
-
Agopcan, S.1
Çelebi-Olcum, N.2
Uçişik, M.N.3
Sanyal, A.4
Aviyente, V.5
-
23
-
-
80055016474
-
Experimental Diels-Alder reactivities of cycloalkenones and cyclic dienes explained through transition-state distortion energies
-
Paton RS, Kim S, Ross AG, Danishefsky SJ, Houk KN. Experimental Diels-Alder reactivities of cycloalkenones and cyclic dienes explained through transition-state distortion energies. Angew Chem Int Ed 2011, 50:10366-10368.
-
(2011)
Angew Chem Int Ed
, vol.50
, pp. 10366-10368
-
-
Paton, R.S.1
Kim, S.2
Ross, A.G.3
Danishefsky, S.J.4
Houk, K.N.5
-
25
-
-
84857828101
-
On the origin of regio- and stereoselectivity in singlet oxygen addition to enecarbamates
-
Rajeev R, Sunoj RB. On the origin of regio- and stereoselectivity in singlet oxygen addition to enecarbamates. J Org Chem 2012, 77:2474-2485.
-
(2012)
J Org Chem
, vol.77
, pp. 2474-2485
-
-
Rajeev, R.1
Sunoj, R.B.2
-
26
-
-
84891453808
-
Distortion-accelerated cycloadditions and strain-release-promoted cycloreversions in the organocatalytic carbonyl-olefin metathesis
-
Hong X, Liang Y, Griffith AK, Lambert TH, Houk KN. Distortion-accelerated cycloadditions and strain-release-promoted cycloreversions in the organocatalytic carbonyl-olefin metathesis. Chem Sci 2013, 5:471-475.
-
(2013)
Chem Sci
, vol.5
, pp. 471-475
-
-
Hong, X.1
Liang, Y.2
Griffith, A.K.3
Lambert, T.H.4
Houk, K.N.5
-
27
-
-
84962450091
-
Origin of the superior performance of (thio)squaramides over (thio)ureas in organocatalysis
-
Lu T, Wheeler SE. Origin of the superior performance of (thio)squaramides over (thio)ureas in organocatalysis. Chemistry 2013, 19:15141-15147.
-
(2013)
Chemistry
, vol.19
, pp. 15141-15147
-
-
Lu, T.1
Wheeler, S.E.2
-
28
-
-
84892854891
-
Origin of the "endo rule" in Diels-Alder reactions
-
Fernández I, Bickelhaupt FM. Origin of the "endo rule" in Diels-Alder reactions. J Comput Chem 2014, 35:371-376.
-
(2014)
J Comput Chem
, vol.35
, pp. 371-376
-
-
Fernández, I.1
Bickelhaupt, F.M.2
-
30
-
-
84907500871
-
The origin of exo-stereoselectivity of norbornene in hetero Diels-Alder reactions
-
Agopcan Cinar S, Ercan S, Erol Gunal S, Dogan I, Aviyente V. The origin of exo-stereoselectivity of norbornene in hetero Diels-Alder reactions. Org Biomol Chem 2014, 12:8079-8086.
-
(2014)
Org Biomol Chem
, vol.12
, pp. 8079-8086
-
-
Agopcan Cinar, S.1
Ercan, S.2
Erol Gunal, S.3
Dogan, I.4
Aviyente, V.5
-
31
-
-
84889059179
-
Unraveling polar Diels-Alder reactions with conceptual DFT analysis and the distortion/interaction model
-
Sarotti AM. Unraveling polar Diels-Alder reactions with conceptual DFT analysis and the distortion/interaction model. Org Biomol Chem 2014, 12:187-199.
-
(2014)
Org Biomol Chem
, vol.12
, pp. 187-199
-
-
Sarotti, A.M.1
-
32
-
-
84906075300
-
Theoretical elucidation of the origins of substituent and strain effects on the rates of Diels-Alder reactions of 1, 2, 4, 5-tetrazines
-
Liu F, Liang Y, Houk KN. Theoretical elucidation of the origins of substituent and strain effects on the rates of Diels-Alder reactions of 1, 2, 4, 5-tetrazines. J Am Chem Soc 2014, 136:11483-11493.
-
(2014)
J Am Chem Soc
, vol.136
, pp. 11483-11493
-
-
Liu, F.1
Liang, Y.2
Houk, K.N.3
-
33
-
-
84905266263
-
Why bistetracenes are much less reactive than pentacenes in Diels-Alder reactions with fullerenes
-
Cao Y, Liang Y, Zhang L, Osuna S, Hoyt A-LM, Briseno AL, Houk KN. Why bistetracenes are much less reactive than pentacenes in Diels-Alder reactions with fullerenes. J Am Chem Soc 2014, 136:10743-10751.
-
(2014)
J Am Chem Soc
, vol.136
, pp. 10743-10751
-
-
Cao, Y.1
Liang, Y.2
Zhang, L.3
Osuna, S.4
Hoyt, A.-L.5
Briseno, A.L.6
Houk, K.N.7
-
34
-
-
0035448720
-
Oxidative addition of Pd to C-H, C-C and C-Cl bonds: importance of relativistic effects in DFT calculations
-
Diefenbach A, Bickelhaupt FM. Oxidative addition of Pd to C-H, C-C and C-Cl bonds: importance of relativistic effects in DFT calculations. J Chem Phys 2001, 115:4030-4040.
-
(2001)
J Chem Phys
, vol.115
, pp. 4030-4040
-
-
Diefenbach, A.1
Bickelhaupt, F.M.2
-
35
-
-
6344255186
-
Activation of H-H, C-H, C-C, and C-Cl bonds by Pd(0). Insight from the activation strain model
-
Diefenbach A, Bickelhaupt FM. Activation of H-H, C-H, C-C, and C-Cl bonds by Pd(0). Insight from the activation strain model. J Phys Chem A 2004, 108:8460-8466.
-
(2004)
J Phys Chem A
, vol.108
, pp. 8460-8466
-
-
Diefenbach, A.1
Bickelhaupt, F.M.2
-
38
-
-
23144439420
-
Fragment-oriented design of catalysts based on the activation strain model
-
Diefenbach A, de Jong GT, Bickelhaupt FM. Fragment-oriented design of catalysts based on the activation strain model. Mol Phys 2005, 103:995-998.
-
(2005)
Mol Phys
, vol.103
, pp. 995-998
-
-
Diefenbach, A.1
de Jong, G.T.2
Bickelhaupt, F.M.3
-
40
-
-
33748749803
-
Oxidative addition to main group versus transition metals: insights from the activation strain model
-
de Jong GT, Visser R, Bickelhaupt FM. Oxidative addition to main group versus transition metals: insights from the activation strain model. J Organomet Chem 2006, 691:4341-4349.
-
(2006)
J Organomet Chem
, vol.691
, pp. 4341-4349
-
-
de Jong, G.T.1
Visser, R.2
Bickelhaupt, F.M.3
-
41
-
-
34250339580
-
Catalytic carbon-halogen bond activation: trends in reactivity, selectivity, and solvation
-
de Jong GT, Bickelhaupt FM. Catalytic carbon-halogen bond activation: trends in reactivity, selectivity, and solvation. J Chem Theory Comput 2007, 3:514-529.
-
(2007)
J Chem Theory Comput
, vol.3
, pp. 514-529
-
-
de Jong, G.T.1
Bickelhaupt, F.M.2
-
42
-
-
68349088174
-
Bond activation by group-11 transition-metal cations
-
de Jong GT, Bickelhaupt FM. Bond activation by group-11 transition-metal cations. Can J Chem 2009, 87:806-817.
-
(2009)
Can J Chem
, vol.87
, pp. 806-817
-
-
de Jong, G.T.1
Bickelhaupt, F.M.2
-
44
-
-
79952640500
-
Steric nature of the bite angle. A closer and a broader look
-
van Zeist W-J, Bickelhaupt FM. Steric nature of the bite angle. A closer and a broader look. Dalton Trans 2011, 40:3028-3038.
-
(2011)
Dalton Trans
, vol.40
, pp. 3028-3038
-
-
van Zeist, W.-J.1
Bickelhaupt, F.M.2
-
45
-
-
80054981241
-
A DFT comparison of the neutral and cationic Heck pathways
-
Backtorp C, Norrby P-O. A DFT comparison of the neutral and cationic Heck pathways. Dalton Trans 2011, 40:11308-11314.
-
(2011)
Dalton Trans
, vol.40
, pp. 11308-11314
-
-
Backtorp, C.1
Norrby, P.-O.2
-
46
-
-
33744933572
-
2 complexes: structure, bonding, and catalytic activity
-
In: Eisenstein O, Macgregor S, eds. Berlin, Heidelberg: Springer Berlin Heidelberg;
-
2 complexes: structure, bonding, and catalytic activity. In: Eisenstein O, Macgregor S, eds. Structure and Bonding. Berlin, Heidelberg: Springer Berlin Heidelberg; 2014, DOI: 10.1007/430_2014_147.
-
(2014)
Structure and Bonding
-
-
Wolters, L.P.1
Bickelhaupt, F.M.2
-
49
-
-
84908433260
-
Facile oxidative addition of aryl iodides to gold(I) by ligand design: bending turns on reactivity
-
Joost M, Zeineddine A, Estevez L, Mallet-Ladeira S, Miqueu K, Amgoune A, Bourissou D. Facile oxidative addition of aryl iodides to gold(I) by ligand design: bending turns on reactivity. J Am Chem Soc 2014, 136:14654-14657.
-
(2014)
J Am Chem Soc
, vol.136
, pp. 14654-14657
-
-
Joost, M.1
Zeineddine, A.2
Estevez, L.3
Mallet-Ladeira, S.4
Miqueu, K.5
Amgoune, A.6
Bourissou, D.7
-
50
-
-
80055100771
-
An analysis of the isomerization energies of 1, 2-/1, 3-diazacyclobutadiene, pyrazole/imidazole, and pyridazine/pyrimidine with the turn-upside-down approach
-
El-Hamdi M, Tiznado W, Poater J, Solà M. An analysis of the isomerization energies of 1, 2-/1, 3-diazacyclobutadiene, pyrazole/imidazole, and pyridazine/pyrimidine with the turn-upside-down approach. J Org Chem 2011, 76:8913-8921.
-
(2011)
J Org Chem
, vol.76
, pp. 8913-8921
-
-
El-Hamdi, M.1
Tiznado, W.2
Poater, J.3
Solà, M.4
-
51
-
-
84866403157
-
Type-I dyotropic reactions: understanding trends in barriers
-
Fernández I, Bickelhaupt FM, Cossío FP. Type-I dyotropic reactions: understanding trends in barriers. Chemistry 2012, 18:12395-12403.
-
(2012)
Chemistry
, vol.18
, pp. 12395-12403
-
-
Fernández, I.1
Bickelhaupt, F.M.2
Cossío, F.P.3
-
52
-
-
84883190038
-
Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: molecular structure and bonding
-
El-Hamdi M, Solà M, Frenking G, Poater J. Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: molecular structure and bonding. J Phys Chem A 2013, 117:8026-8034.
-
(2013)
J Phys Chem A
, vol.117
, pp. 8026-8034
-
-
El-Hamdi, M.1
Solà, M.2
Frenking, G.3
Poater, J.4
-
53
-
-
84883774445
-
2 heterometallabenzenes (M=Rh, Ir; X=N, P; Y=Cl and M=Ru, Os; X=N, P; Y=CO)
-
2 heterometallabenzenes (M=Rh, Ir; X=N, P; Y=Cl and M=Ru, Os; X=N, P; Y=CO). Organometallics 2013, 32:4892-4903.
-
(2013)
Organometallics
, vol.32
, pp. 4892-4903
-
-
El-Hamdi, M.1
Farri El, O.E.B.2
Salvador, P.3
Abdelouahid, B.A.4
Begrani El, M.S.5
Poater, J.6
Solà, M.7
-
54
-
-
84873387003
-
+ clusters
-
+ clusters. Chemistry 2013, 19:2305-2310.
-
(2013)
Chemistry
, vol.19
, pp. 2305-2310
-
-
Contreras, M.1
Osorio, E.2
Ferraro, F.3
Puga, G.4
Donald, K.J.5
Harrison, J.G.6
Merino, G.7
Tiznado, W.8
-
55
-
-
84898847097
-
4 clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches
-
4 clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches. Chemistry 2014, 20:4583-4590.
-
(2014)
Chemistry
, vol.20
, pp. 4583-4590
-
-
Castro, A.C.1
Osorio, E.2
Cabellos, J.L.3
Cerpa, E.4
Matito, E.5
Solà, M.6
Swart, M.7
Merino, G.8
-
56
-
-
73349099326
-
Double group transfer reactions: role of activation strain and aromaticity in reaction barriers
-
Fernández I, Bickelhaupt FM, Cossío FP. Double group transfer reactions: role of activation strain and aromaticity in reaction barriers. Chemistry 2009, 15:13022-13032.
-
(2009)
Chemistry
, vol.15
, pp. 13022-13032
-
-
Fernández, I.1
Bickelhaupt, F.M.2
Cossío, F.P.3
-
57
-
-
77956258361
-
Transition state models for probing stereoinduction in Evans chiral auxiliary-based asymmetric aldol reactions
-
Shinisha CB, Sunoj RB. Transition state models for probing stereoinduction in Evans chiral auxiliary-based asymmetric aldol reactions. J Am Chem Soc 2010, 132:12319-12330.
-
(2010)
J Am Chem Soc
, vol.132
, pp. 12319-12330
-
-
Shinisha, C.B.1
Sunoj, R.B.2
-
58
-
-
84856914476
-
Origin of enantioselectivity in the propargylation of aromatic aldehydes catalyzed by helical N-oxides
-
Lu T, Zhu R, An Y, Wheeler SE. Origin of enantioselectivity in the propargylation of aromatic aldehydes catalyzed by helical N-oxides. J Am Chem Soc 2012, 134:3095-3102.
-
(2012)
J Am Chem Soc
, vol.134
, pp. 3095-3102
-
-
Lu, T.1
Zhu, R.2
An, Y.3
Wheeler, S.E.4
-
59
-
-
84865619212
-
Steric effects compete with aryne distortion to control regioselectivities of nucleophilic additions to 3-silylarynes
-
Bronner SM, Mackey JL, Houk KN, Garg NK. Steric effects compete with aryne distortion to control regioselectivities of nucleophilic additions to 3-silylarynes. J Am Chem Soc 2012, 134:13966-13969.
-
(2012)
J Am Chem Soc
, vol.134
, pp. 13966-13969
-
-
Bronner, S.M.1
Mackey, J.L.2
Houk, K.N.3
Garg, N.K.4
-
60
-
-
84865717090
-
Origins of reversing diastereoselectivity of α,β-dichloro-γ-butenolides and γ-butyrolactams in direct vinylogous aldol addition: a computational study
-
Khan MAS, Zhang J, Sarma Das K, Ganguly B. Origins of reversing diastereoselectivity of α, β-dichloro-γ-butenolides and γ-butyrolactams in direct vinylogous aldol addition: a computational study. RSC Adv 2012, 2:8460-8466.
-
(2012)
RSC Adv
, vol.2
, pp. 8460-8466
-
-
Khan, M.A.S.1
Zhang, J.2
Sarma Das, K.3
Ganguly, B.4
-
61
-
-
84862738024
-
Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2]paracyclophane-based N,O-ligands
-
Kubas A, Brase S, Fink K. Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2]paracyclophane-based N, O-ligands. Chemistry 2012, 18:8377-8385.
-
(2012)
Chemistry
, vol.18
, pp. 8377-8385
-
-
Kubas, A.1
Brase, S.2
Fink, K.3
-
62
-
-
84860385110
-
Hydroxylation mechanism of methane and its derivatives over designed methane monooxygenase model with peroxo dizinc core
-
Li C-Q, Yang H-Q, Xu J, Hu C-W. Hydroxylation mechanism of methane and its derivatives over designed methane monooxygenase model with peroxo dizinc core. Org Biomol Chem 2012, 10:3924-3931.
-
(2012)
Org Biomol Chem
, vol.10
, pp. 3924-3931
-
-
Li, C.-Q.1
Yang, H.-Q.2
Xu, J.3
Hu, C.-W.4
-
63
-
-
84879886002
-
Diastereoselective hydrogen-transfer reactions: an experimental and DFT study
-
Godin F, Prévost M, Gorelsky SI, Mochirian P, Nguyen M, Viens F, Guindon Y. Diastereoselective hydrogen-transfer reactions: an experimental and DFT study. Chemistry 2013, 19:9308-9318.
-
(2013)
Chemistry
, vol.19
, pp. 9308-9318
-
-
Godin, F.1
Prévost, M.2
Gorelsky, S.I.3
Mochirian, P.4
Nguyen, M.5
Viens, F.6
Guindon, Y.7
-
64
-
-
84876010144
-
Microwave-assisted efficient one-pot synthesis of 9-phenyl-9,10-disilatriptycene and its bridgehead functionalization
-
Kuribara T, Ishida S, Kudo T, Kyushin S. Microwave-assisted efficient one-pot synthesis of 9-phenyl-9, 10-disilatriptycene and its bridgehead functionalization. Organometallics 2013, 32:2092-2098.
-
(2013)
Organometallics
, vol.32
, pp. 2092-2098
-
-
Kuribara, T.1
Ishida, S.2
Kudo, T.3
Kyushin, S.4
-
65
-
-
84881107457
-
Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases
-
Pardue DB, Gustafson SJ, Periana RA, Ess DH, Cundari TR. Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases. Comp Theor Chem 2013, 1019:85-93.
-
(2013)
Comp Theor Chem
, vol.1019
, pp. 85-93
-
-
Pardue, D.B.1
Gustafson, S.J.2
Periana, R.A.3
Ess, D.H.4
Cundari, T.R.5
-
66
-
-
84908701413
-
The role of aryne distortions, steric effects, and charges in regioselectivities of aryne reactions
-
Medina JM, Mackey JL, Garg NK, Houk KN. The role of aryne distortions, steric effects, and charges in regioselectivities of aryne reactions. J Am Chem Soc 2014, 136:15798-15805.
-
(2014)
J Am Chem Soc
, vol.136
, pp. 15798-15805
-
-
Medina, J.M.1
Mackey, J.L.2
Garg, N.K.3
Houk, K.N.4
-
67
-
-
84906051949
-
Ene-ene-yne reactions: activation strain analysis and the role of aromaticity
-
Fernández I, Bickelhaupt FM, Cossío FP. Ene-ene-yne reactions: activation strain analysis and the role of aromaticity. Chemistry 2014.
-
(2014)
Chemistry
-
-
Fernández, I.1
Bickelhaupt, F.M.2
Cossío, F.P.3
-
68
-
-
84904136551
-
On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain
-
Nava P, Carissan Y. On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain. Phys Chem Chem Phys 2014, 16:16196-16203.
-
(2014)
Phys Chem Chem Phys
, vol.16
, pp. 16196-16203
-
-
Nava, P.1
Carissan, Y.2
-
69
-
-
84899019668
-
Axially chiral imidodiphosphoric acid catalyst for asymmetric sulfoxidation reaction: insights on asymmetric induction
-
Jindal G, Sunoj RB. Axially chiral imidodiphosphoric acid catalyst for asymmetric sulfoxidation reaction: insights on asymmetric induction. Angew Chem Int Ed 2014, 53:4432-4436.
-
(2014)
Angew Chem Int Ed
, vol.53
, pp. 4432-4436
-
-
Jindal, G.1
Sunoj, R.B.2
-
70
-
-
34547470497
-
Cyclotrimerization reactions catalyzed by Rhodium(I) half-sandwich complexes: a mechanistic density functional study
-
Orian L, van Stralen JNP, Bickelhaupt FM. Cyclotrimerization reactions catalyzed by Rhodium(I) half-sandwich complexes: a mechanistic density functional study. Organometallics 2007, 26:3816-3830.
-
(2007)
Organometallics
, vol.26
, pp. 3816-3830
-
-
Orian, L.1
van Stralen, J.N.P.2
Bickelhaupt, F.M.3
-
71
-
-
51049086160
-
Linkage isomerism of nitriles in rhodium half-sandwich metallacycles
-
Orian L, van Zeist W-J, Bickelhaupt FM. Linkage isomerism of nitriles in rhodium half-sandwich metallacycles. Organometallics 2008, 27:4028-4030.
-
(2008)
Organometallics
, vol.27
, pp. 4028-4030
-
-
Orian, L.1
van Zeist, W.-J.2
Bickelhaupt, F.M.3
-
72
-
-
49349088322
-
Bonding of imidazol-2-ylidene ligands in nickel complexes
-
Radius U, Bickelhaupt FM. Bonding of imidazol-2-ylidene ligands in nickel complexes. Organometallics 2008, 27:3410-3414.
-
(2008)
Organometallics
, vol.27
, pp. 3410-3414
-
-
Radius, U.1
Bickelhaupt, F.M.2
-
73
-
-
77951671574
-
Catalyst selection based on intermediate stability measured by mass spectrometry
-
Wassenaar J, Jansen E, van Zeist W-J, Bickelhaupt FM, Siegler MA, Spek AL, Reek JNH. Catalyst selection based on intermediate stability measured by mass spectrometry. Nat Chem 2010, 2:417-421.
-
(2010)
Nat Chem
, vol.2
, pp. 417-421
-
-
Wassenaar, J.1
Jansen, E.2
van Zeist, W.-J.3
Bickelhaupt, F.M.4
Siegler, M.A.5
Spek, A.L.6
Reek, J.N.H.7
-
74
-
-
80054701765
-
Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane
-
Yang H-Q, Hu C-W, Gao C, Yang M-Y, Li F-M, Li C-Q, Li X-Y. Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane. J Comput Chem 2011, 32:3440-3455.
-
(2011)
J Comput Chem
, vol.32
, pp. 3440-3455
-
-
Yang, H.-Q.1
Hu, C.-W.2
Gao, C.3
Yang, M.-Y.4
Li, F.-M.5
Li, C.-Q.6
Li, X.-Y.7
-
75
-
-
79551707004
-
Designing metal-free catalysts by mimicking transition-metal pincer templates
-
Lu G, Li H, Zhao L, Huang F, Schleyer PVR, Wang ZX. Designing metal-free catalysts by mimicking transition-metal pincer templates. Chemistry 2011, 17:2038-2043.
-
(2011)
Chemistry
, vol.17
, pp. 2038-2043
-
-
Lu, G.1
Li, H.2
Zhao, L.3
Huang, F.4
Schleyer, P.V.R.5
Wang, Z.X.6
-
76
-
-
79958797708
-
Density functional studies on diimine chelated palladium complex catalyzed Suzuki-Miyaura cross-coupling reaction: the impact of Lewis base employed in transmetallation process
-
Weng C-M, Hong F-E. Density functional studies on diimine chelated palladium complex catalyzed Suzuki-Miyaura cross-coupling reaction: the impact of Lewis base employed in transmetallation process. Dalton Trans 2011, 40:6458-6468.
-
(2011)
Dalton Trans
, vol.40
, pp. 6458-6468
-
-
Weng, C.-M.1
Hong, F.-E.2
-
77
-
-
84866384739
-
Methane dehydrogenation on monomeric Rh center located on (100) γ-alumina-a theoretical study
-
Qin S, Yang H-Q, Gao C, Xu J, Hu C-W. Methane dehydrogenation on monomeric Rh center located on (100) γ-alumina-a theoretical study. Surf Sci 2012, 606:1899-1905.
-
(2012)
Surf Sci
, vol.606
, pp. 1899-1905
-
-
Qin, S.1
Yang, H.-Q.2
Gao, C.3
Xu, J.4
Hu, C.-W.5
-
78
-
-
84864319808
-
Activation of C-H and C-C bonds of ethane by gas-phase Pt atom: potential energy surface and reaction mechanism
-
Li F-M, Yang H-Q, Ju T-Y, Li X-Y, Hu C-W. Activation of C-H and C-C bonds of ethane by gas-phase Pt atom: potential energy surface and reaction mechanism. Comp Theor Chem 2012, 994:112-120.
-
(2012)
Comp Theor Chem
, vol.994
, pp. 112-120
-
-
Li, F.-M.1
Yang, H.-Q.2
Ju, T.-Y.3
Li, X.-Y.4
Hu, C.-W.5
-
80
-
-
84855533916
-
Analysis of the palladium-catalyzed (aromatic)C-H bond metalation-deprotonation mechanism spanning the entire spectrum of arenes
-
Gorelsky SI, Lapointe D, Fagnou K. Analysis of the palladium-catalyzed (aromatic)C-H bond metalation-deprotonation mechanism spanning the entire spectrum of arenes. J Org Chem 2012, 77:658-668.
-
(2012)
J Org Chem
, vol.77
, pp. 658-668
-
-
Gorelsky, S.I.1
Lapointe, D.2
Fagnou, K.3
-
81
-
-
84870391327
-
Origins of regioselectivity of the palladium-catalyzed (aromatic) CH bond metalation-deprotonation
-
Gorelsky SI. Origins of regioselectivity of the palladium-catalyzed (aromatic) CH bond metalation-deprotonation. Coordin Chem Rev 2013, 257:153-164.
-
(2013)
Coordin Chem Rev
, vol.257
, pp. 153-164
-
-
Gorelsky, S.I.1
-
82
-
-
84879293984
-
Noyori hydrogenation: aromaticity, synchronicity, and activation strain analysis
-
Faza ON, Lopez CS, Fernández I. Noyori hydrogenation: aromaticity, synchronicity, and activation strain analysis. J Org Chem 2013, 78:5669-5676.
-
(2013)
J Org Chem
, vol.78
, pp. 5669-5676
-
-
Faza, O.N.1
Lopez, C.S.2
Fernández, I.3
-
83
-
-
84873329257
-
2 (E=C, Si, Ge, Sn, Pb; M=Pd and Pt)
-
2 (E=C, Si, Ge, Sn, Pb; M=Pd and Pt). Inorg Chem 2013, 52:1338-1348.
-
(2013)
Inorg Chem
, vol.52
, pp. 1338-1348
-
-
Liao, W.-H.1
Ho, P.-Y.2
Su, M.-D.3
-
84
-
-
84880668776
-
Reaction mechanism on the activation of ethane C-H and C-C bonds by a diplatinum cluster
-
Ju T-Y, Yang H-Q, Li F-M, Li X-Y, Hu C-W. Reaction mechanism on the activation of ethane C-H and C-C bonds by a diplatinum cluster. Theor Chem Acc 2013, 132:1387-1400.
-
(2013)
Theor Chem Acc
, vol.132
, pp. 1387-1400
-
-
Ju, T.-Y.1
Yang, H.-Q.2
Li, F.-M.3
Li, X.-Y.4
Hu, C.-W.5
-
85
-
-
84872148086
-
Differences between insertions of ethylene into metallocene and non-metallocene ethylene polymerization catalysts
-
Zhang C-G, Zhang L, Li H, Yu S-Y, Wang ZX. Differences between insertions of ethylene into metallocene and non-metallocene ethylene polymerization catalysts. J Phys Org Chem 2013, 26:70-76.
-
(2013)
J Phys Org Chem
, vol.26
, pp. 70-76
-
-
Zhang, C.-G.1
Zhang, L.2
Li, H.3
Yu, S.-Y.4
Wang, Z.X.5
-
86
-
-
84884812065
-
I catalysts for acetylene [2+2+2] cyclotrimerization: evidence of a reverse indenyl effect
-
I catalysts for acetylene [2+2+2] cyclotrimerization: evidence of a reverse indenyl effect. Chemistry 2013, 19:13337-13347.
-
(2013)
Chemistry
, vol.19
, pp. 13337-13347
-
-
Orian, L.1
Wolters, L.P.2
Bickelhaupt, F.M.3
-
88
-
-
84904914731
-
Mechanisms of syn-insertion of alkynes and allenes into gold-silicon bonds: a comprehensive experimental/theoretical study
-
Joost M, Estevez L, Mallet-Ladeira S, Miqueu K, Amgoune A, Bourissou D. Mechanisms of syn-insertion of alkynes and allenes into gold-silicon bonds: a comprehensive experimental/theoretical study. J Am Chem Soc 2014, 136:10373-10382.
-
(2014)
J Am Chem Soc
, vol.136
, pp. 10373-10382
-
-
Joost, M.1
Estevez, L.2
Mallet-Ladeira, S.3
Miqueu, K.4
Amgoune, A.5
Bourissou, D.6
-
89
-
-
84941103197
-
Controlling the oxidative addition of aryl halides to Au(I)
-
Fernández I, Wolters LP, Bickelhaupt FM. Controlling the oxidative addition of aryl halides to Au(I). J Comput Chem 2014, 35:2140-2145.
-
(2014)
J Comput Chem
, vol.35
, pp. 2140-2145
-
-
Fernández, I.1
Wolters, L.P.2
Bickelhaupt, F.M.3
-
90
-
-
84897974035
-
2+ complexes facilitate the electrocatalytic oxidation of formate?
-
2+ complexes facilitate the electrocatalytic oxidation of formate? Inorg Chem 2014, 53:3281-3289.
-
(2014)
Inorg Chem
, vol.53
, pp. 3281-3289
-
-
Xue, L.1
Ahlquist, M.S.G.2
-
91
-
-
84892368784
-
Dimers of N-heterocyclic carbene copper, silver, and gold halides: probing metallophilic interactions through electron density based concepts
-
Pintér B, Broeckaert L, Turek J, Růžička A, de Proft F. Dimers of N-heterocyclic carbene copper, silver, and gold halides: probing metallophilic interactions through electron density based concepts. Chemistry 2014, 20:734-744.
-
(2014)
Chemistry
, vol.20
, pp. 734-744
-
-
Pintér, B.1
Broeckaert, L.2
Turek, J.3
Růžička, A.4
de Proft, F.5
-
93
-
-
0002313438
-
Recognition of stereochemical paths by orbital interaction
-
Fukui K. Recognition of stereochemical paths by orbital interaction. Acc Chem Res 1971, 4:57-64.
-
(1971)
Acc Chem Res
, vol.4
, pp. 57-64
-
-
Fukui, K.1
-
94
-
-
84985520810
-
Building bridges between inorganic and organic chemistry (Nobel Lecture)
-
Hoffmann R. Building bridges between inorganic and organic chemistry (Nobel Lecture). Angew Chem Int Ed 1982, 21:711-724.
-
(1982)
Angew Chem Int Ed
, vol.21
, pp. 711-724
-
-
Hoffmann, R.1
-
99
-
-
5244245983
-
A correlation of reaction rates
-
Hammond GS. A correlation of reaction rates. J Am Chem Soc 1955, 77:334-338.
-
(1955)
J Am Chem Soc
, vol.77
, pp. 334-338
-
-
Hammond, G.S.1
-
100
-
-
58149107546
-
Reaction coordinates and the transition-vector approximation to the IRC
-
van Zeist W-J, Koers AH, Wolters LP, Bickelhaupt FM. Reaction coordinates and the transition-vector approximation to the IRC. J Chem Theory Comput 2008, 4:920-928.
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 920-928
-
-
van Zeist, W.-J.1
Koers, A.H.2
Wolters, L.P.3
Bickelhaupt, F.M.4
-
101
-
-
0141745664
-
The case for steric repulsion causing the staggered conformation of ethane
-
Bickelhaupt FM, Baerends EJ. The case for steric repulsion causing the staggered conformation of ethane. Angew Chem Int Ed 2003, 42:4183-4188.
-
(2003)
Angew Chem Int Ed
, vol.42
, pp. 4183-4188
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
102
-
-
33645324416
-
Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist
-
Poater J, Solà M, Bickelhaupt FM. Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist. Chemistry 2006, 12:2889-2895.
-
(2006)
Chemistry
, vol.12
, pp. 2889-2895
-
-
Poater, J.1
Solà, M.2
Bickelhaupt, F.M.3
-
105
-
-
84931961210
-
-
OED Online. Oxford University Press. Available at:. (Accessed September 18
-
OED Online. Oxford University Press. Available at: http://www.oed.com/. (Accessed September 18, 2014).
-
(2014)
-
-
-
107
-
-
0034373424
-
Kohn-Sham density functional theory: predicting and understanding chemistry
-
In: Lipkowitz KB, Boyd DB, eds., New York: VCH Publishers Inc;
-
Bickelhaupt FM, Baerends EJ. Kohn-Sham density functional theory: predicting and understanding chemistry. In: Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry, vol. 15. New York: VCH Publishers Inc; 2000, 1-86.
-
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 1-86
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
108
-
-
84884341359
-
The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies
-
Baerends EJ, Gritsenko OV, van Meer R. The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies. Phys Chem Chem Phys 2013, 15:16408-16425.
-
(2013)
Phys Chem Chem Phys
, vol.15
, pp. 16408-16425
-
-
Baerends, E.J.1
Gritsenko, O.V.2
van Meer, R.3
-
109
-
-
0011083499
-
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
-
Reed AE, Curtiss LA, Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 1988, 88:899-926.
-
(1988)
Chem Rev
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
110
-
-
8344254548
-
Natural energy decomposition analysis: an energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor-acceptor interactions
-
Glendening ED, Streitwieser A. Natural energy decomposition analysis: an energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor-acceptor interactions. J Chem Phys 1994, 100:2900-2909.
-
(1994)
J Chem Phys
, vol.100
, pp. 2900-2909
-
-
Glendening, E.D.1
Streitwieser, A.2
-
111
-
-
0001312393
-
Perturbation-theory approach to intermolecular potential-energy surfaces of van-der-Waals complexes
-
Jeziorski B, Moszynski R, Szalewicz K. Perturbation-theory approach to intermolecular potential-energy surfaces of van-der-Waals complexes. Chem Rev 1994, 94:1887-1930.
-
(1994)
Chem Rev
, vol.94
, pp. 1887-1930
-
-
Jeziorski, B.1
Moszynski, R.2
Szalewicz, K.3
-
112
-
-
33646144750
-
Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules
-
Blanco MA, Pendás AM, Francisco E. Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theory Comput 2005, 1:1096-1109.
-
(2005)
J Chem Theory Comput
, vol.1
, pp. 1096-1109
-
-
Blanco, M.A.1
Pendás, A.M.2
Francisco, E.3
-
113
-
-
65249101654
-
A combined charge and energy decomposition scheme for bond analysis
-
Mitoraj MP, Michalak A, Ziegler T. A combined charge and energy decomposition scheme for bond analysis. J Chem Theory Comput 2009, 5:962-975.
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 962-975
-
-
Mitoraj, M.P.1
Michalak, A.2
Ziegler, T.3
-
114
-
-
84859396831
-
Symmetry-adapted perturbation theory of intermolecular forces
-
Szalewicz K. Symmetry-adapted perturbation theory of intermolecular forces. WIREs Comput Mol Sci 2011, 2:254-272.
-
(2011)
WIREs Comput Mol Sci
, vol.2
, pp. 254-272
-
-
Szalewicz, K.1
-
115
-
-
20644438873
-
Chemistry with ADF
-
te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T. Chemistry with ADF. J Comput Chem 2001, 22:931-967.
-
(2001)
J Comput Chem
, vol.22
, pp. 931-967
-
-
te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
118
-
-
84987133653
-
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
-
Kitaura K, Morokuma K. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int J Quantum Chem 1976, 10:325-340.
-
(1976)
Int J Quantum Chem
, vol.10
, pp. 325-340
-
-
Kitaura, K.1
Morokuma, K.2
-
119
-
-
33751065104
-
On the calculation of bonding energies by the Hartree Fock Slater method. 1. The transition state method
-
Ziegler T, Rauk A. On the calculation of bonding energies by the Hartree Fock Slater method. 1. The transition state method. Theor Chim Acta 1977, 46:1-10.
-
(1977)
Theor Chim Acta
, vol.46
, pp. 1-10
-
-
Ziegler, T.1
Rauk, A.2
-
120
-
-
33845560210
-
2+ and ethylene, based on the Hartree-Fock-Slater transition-state method
-
2+ and ethylene, based on the Hartree-Fock-Slater transition-state method. Inorg Chem 1979, 18:1558-1565.
-
(1979)
Inorg Chem
, vol.18
, pp. 1558-1565
-
-
Ziegler, T.1
Rauk, A.2
-
121
-
-
33845561299
-
3 as σ donors and π acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method
-
3 as σ donors and π acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method. Inorg Chem 1979, 18:1755-1759.
-
(1979)
Inorg Chem
, vol.18
, pp. 1755-1759
-
-
Ziegler, T.1
Rauk, A.2
-
122
-
-
33645278073
-
Pauli repulsions exist only in the eye of the beholder
-
Bader RFW. Pauli repulsions exist only in the eye of the beholder. Chemistry 2006, 12:2896-2901.
-
(2006)
Chemistry
, vol.12
, pp. 2896-2901
-
-
Bader, R.F.W.1
-
123
-
-
33645325939
-
A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power
-
Poater J, Solà M, Bickelhaupt FM. A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power. Chemistry 2006, 12:2902-2905.
-
(2006)
Chemistry
, vol.12
, pp. 2902-2905
-
-
Poater, J.1
Solà, M.2
Bickelhaupt, F.M.3
-
127
-
-
0034249672
-
Ligand bite angle effects in metal-catalyzed C-C bond formation
-
van Leeuwen PWNM, Kamer PCJ, Reek JNH, Dierkes P. Ligand bite angle effects in metal-catalyzed C-C bond formation. Chem Rev 2000, 100:2741-2769.
-
(2000)
Chem Rev
, vol.100
, pp. 2741-2769
-
-
van Leeuwen, P.W.N.M.1
Kamer, P.C.J.2
Reek, J.N.H.3
Dierkes, P.4
-
128
-
-
33746443793
-
Oxidative addition of hydrogen halides and dihalogens to Pd. Trends in reactivity and relativistic effects
-
de Jong GT, Kovacs A, Bickelhaupt FM. Oxidative addition of hydrogen halides and dihalogens to Pd. Trends in reactivity and relativistic effects. J Phys Chem A 2006, 110:7943-7951.
-
(2006)
J Phys Chem A
, vol.110
, pp. 7943-7951
-
-
de Jong, G.T.1
Kovacs, A.2
Bickelhaupt, F.M.3
-
129
-
-
77950419947
-
Ligand-controlled regioselectivity in palladium-catalyzed cross coupling reactions
-
Schoenebeck F, Houk KN. Ligand-controlled regioselectivity in palladium-catalyzed cross coupling reactions. J Am Chem Soc 2010, 132:2496-2497.
-
(2010)
J Am Chem Soc
, vol.132
, pp. 2496-2497
-
-
Schoenebeck, F.1
Houk, K.N.2
-
133
-
-
84863935859
-
Halogen bonding versus hydrogen bonding: a molecular orbital perspective
-
Wolters LP, Bickelhaupt FM. Halogen bonding versus hydrogen bonding: a molecular orbital perspective. ChemistryOpen 2012, 1:96-105.
-
(2012)
ChemistryOpen
, vol.1
, pp. 96-105
-
-
Wolters, L.P.1
Bickelhaupt, F.M.2
-
134
-
-
77549086266
-
On the nature of halogen bond - the Kohn-Sham molecular orbital approach
-
Palusiak M. On the nature of halogen bond - the Kohn-Sham molecular orbital approach. J Mol Struct 2010, 945:89-92.
-
(2010)
J Mol Struct
, vol.945
, pp. 89-92
-
-
Palusiak, M.1
-
135
-
-
84877261230
-
Are halogen bonded structures electrostatically driven?
-
Stone AJ. Are halogen bonded structures electrostatically driven? J Am Chem Soc 2013, 135:7005-7009.
-
(2013)
J Am Chem Soc
, vol.135
, pp. 7005-7009
-
-
Stone, A.J.1
-
136
-
-
84871968991
-
Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices
-
Pintér B, Nagels N, Herrebout WA, de Proft F. Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices. Chemistry 2013, 19:519-530.
-
(2013)
Chemistry
, vol.19
, pp. 519-530
-
-
Pintér, B.1
Nagels, N.2
Herrebout, W.A.3
de Proft, F.4
-
137
-
-
84919360632
-
Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets
-
Wolters LP, Smits NWG, Fonseca Guerra C. Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets. Phys Chem Chem Phys 2015, 17:1585-1592.
-
(2015)
Phys Chem Chem Phys
, vol.17
, pp. 1585-1592
-
-
Wolters, L.P.1
Smits, N.W.G.2
Fonseca Guerra, C.3
-
138
-
-
4043088487
-
Elimination reactions. The E2C mechanism
-
Parker AJ, Ruane M, Biale G, Winstein S. Elimination reactions. The E2C mechanism. Tetrahedron Lett 1968, 9:2113-2118.
-
(1968)
Tetrahedron Lett
, vol.9
, pp. 2113-2118
-
-
Parker, A.J.1
Ruane, M.2
Biale, G.3
Winstein, S.4
-
141
-
-
5244255090
-
N2 mechanistic spectrum and other concepts
-
[1]
-
N2 mechanistic spectrum and other concepts. J Comput Chem 1999, 20:114-128. [1]
-
(1999)
J Comput Chem
, vol.20
, pp. 114-128
-
-
Bickelhaupt, F.M.1
-
143
-
-
84985520810
-
Building bridges between inorganic and organic chemistry (Nobel Lecture)
-
[94]
-
Hoffmann R. Building bridges between inorganic and organic chemistry (Nobel Lecture). Angew Chem Int Ed 1982, 21:711-724. [94]
-
(1982)
Angew Chem Int Ed
, vol.21
, pp. 711-724
-
-
Hoffmann, R.1
|