-
3
-
-
33748225339
-
A new look at electron localization
-
Savin, A.; Becke, A. D.; Flad, J.; Nesper, R.; Preuss, H.; Vonschnering, H. G. A new look at electron localization. Angew. Chem. Int. Ed., 1991, 30, 409-412.
-
(1991)
Angew. Chem. Int. Ed
, vol.30
, pp. 409-412
-
-
Savin, A.1
Becke, A.D.2
Flad, J.3
Nesper, R.4
Preuss, H.5
Vonschnering, H.G.6
-
4
-
-
0030166214
-
Topological analysis of the electron localization function applied to delocalized bonds
-
Savin, A.; Silvi, B.; Colonna, F. Topological analysis of the electron localization function applied to delocalized bonds. Can. J. Chem., 1996, 74, 1088-1096.
-
(1996)
Can. J. Chem
, vol.74
, pp. 1088-1096
-
-
Savin, A.1
Silvi, B.2
Colonna, F.3
-
5
-
-
0030773972
-
ELF: The electron localization function
-
Savin, A.; Nesper, R.; Wengert, S.; Fassler, T. F. ELF: The electron localization function. Angew. Chem., Int. Ed. Engl., 1997, 36, 1809-1832.
-
(1997)
Angew. Chem., Int. Ed. Engl
, vol.36
, pp. 1809-1832
-
-
Savin, A.1
Nesper, R.2
Wengert, S.3
Fassler, T.F.4
-
6
-
-
0037009306
-
The synaptic order: A key concept to understand multicenter bonding
-
Silvi, B. The synaptic order: A key concept to understand multicenter bonding. J. Mol. Struct., 2002, 614, 3-10.
-
(2002)
J. Mol. Struct
, vol.614
, pp. 3-10
-
-
Silvi, B.1
-
7
-
-
70349289161
-
Understanding the mechanism of polar Diels-Alder reactions
-
Domingo, L. R.; Saez, J. A. Understanding the mechanism of polar Diels-Alder reactions. Org. Biomol. Chem., 2009, 7, 3576-3583.
-
(2009)
Org. Biomol. Chem
, vol.7
, pp. 3576-3583
-
-
Domingo, L.R.1
Saez, J.A.2
-
8
-
-
78649505668
-
Understanding the mechanism of non-polar Diels-Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms
-
Domingo, L. R.; Chamorro, E.; Perez, P. Understanding the mechanism of non-polar Diels-Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms. Org. Biomol. Chem., 2010, 8, 5495-5504.
-
(2010)
Org. Biomol. Chem
, vol.8
, pp. 5495-5504
-
-
Domingo, L.R.1
Chamorro, E.2
Perez, P.3
-
9
-
-
0037613350
-
Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels-Alder Reactions
-
Domingo, L. R.; Aurell, M. J.; Perez, P.; Contreras, R. Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels-Alder Reactions. J. Org. Chem., 2003, 68, 3884-3890.
-
(2003)
J. Org. Chem
, vol.68
, pp. 3884-3890
-
-
Domingo, L.R.1
Aurell, M.J.2
Perez, P.3
Contreras, R.4
-
10
-
-
84860354384
-
Origin of the synchronicity in bond formation in polar Diels-Alder reactions: An ELF analysis of the reaction between cyclopentadiene and tetracyanoethylene
-
Domingo, L. R.; Perez, P.; Saez, J. A. Origin of the synchronicity in bond formation in polar Diels-Alder reactions: an ELF analysis of the reaction between cyclopentadiene and tetracyanoethylene. Org. Biomol. Chem., 2012, 10, 3841-3851.
-
(2012)
Org. Biomol. Chem
, vol.10
, pp. 3841-3851
-
-
Domingo, L.R.1
Perez, P.2
Saez, J.A.3
-
11
-
-
0033529818
-
Influence of reactant polarity on the course of the inverse-electron-demand Diels-Alder reaction. A DFT study of regio- and stereoselectivity, presence of Lewis acid catalyst, and inclusion of solvent effects in the reaction between nitroethene and substituted ethenes
-
Domingo, L. R.; Arno, M.; Andres, J. Influence of reactant polarity on the course of the inverse-electron-demand Diels-Alder reaction. A DFT study of regio- and stereoselectivity, presence of Lewis acid catalyst, and inclusion of solvent effects in the reaction between nitroethene and substituted ethenes. J. Org. Chem., 1999, 64, 5867-5875.
-
(1999)
J. Org. Chem
, vol.64
, pp. 5867-5875
-
-
Domingo, L.R.1
Arno, M.2
Andres, J.3
-
12
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys., 1993, 98, 5648-5652.
-
(1993)
J. Chem. Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
13
-
-
0345491105
-
Development of the colle-salvetti conelation energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the colle-salvetti conelation energy formula into a functional of the electron density. Phys. Rev. B, 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
14
-
-
84873055189
-
-
Wiley, New York
-
Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
15
-
-
84986439201
-
Optimization of equilibrium geometries and transition structures
-
Schlegel, H. B. Optimization of equilibrium geometries and transition structures. J. Comput. Chem., 1982, 3, 214-218.
-
(1982)
J. Comput. Chem
, vol.3
, pp. 214-218
-
-
Schlegel, H.B.1
-
16
-
-
0002146543
-
Geometry Optimization On Potential Energy Surface
-
Yarkony D.R ed.: World Scientific Publishing: Singapore
-
Schlegel, H. B. Geometry Optimization on Potential Energy Surface, in Modern Electronic Structure Theory. Yarkony D.R ed.: World Scientific Publishing: Singapore, 1994.
-
(1994)
Modern Electronic Structure Theory
-
-
Schlegel, H.B.1
-
17
-
-
0004465903
-
A formulation of reaction coordinate
-
Fukui, K. A formulation of reaction coordinate. J. Phys. Chem., 1970, 74, 4161-4163.
-
(1970)
J. Phys. Chem
, vol.74
, pp. 4161-4163
-
-
Fukui, K.1
-
18
-
-
33750614386
-
Reaction path following in mass-weighted internal coordinates
-
González, C.; Schlegel, H. B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 1990, 94, 5523-5527.
-
(1990)
J. Phys. Chem
, vol.94
, pp. 5523-5527
-
-
González, C.1
Schlegel, H.B.2
-
19
-
-
36449008790
-
Improved algorithms for reaction path following: Higher-order implicit algorithms
-
González, C.; Schlegel, H. B. Improved algorithms for reaction path following: Higher-order implicit algorithms. J. Chem. Phys., 1991, 95, 5853-5860.
-
(1991)
J. Chem. Phys
, vol.95
, pp. 5853-5860
-
-
González, C.1
Schlegel, H.B.2
-
20
-
-
36148995600
-
Natural population analysis
-
Reed, A. E.; Weinstock, R. B; Weinhold, F. Natural population analysis. J. Chem. Phys., 1985, 83, 735-746.
-
(1985)
J. Chem. Phys
, vol.83
, pp. 735-746
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
21
-
-
0011083499
-
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
-
Reed, A. E.; Curtiss, L. A.; 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
-
22
-
-
0000393496
-
Computational tools for the electron localization function topological analysis
-
Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computational tools for the electron localization function topological analysis. Comput. Chem., 1999, 23, 597-604.
-
(1999)
Comput. Chem
, vol.23
, pp. 597-604
-
-
Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
-
23
-
-
1242346134
-
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, Ochterski, C.J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople J. A. Gaussian03, 2004.
-
(2004)
Gaussian03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, O.C.J.W.43
Ayala, P.Y.44
Morokuma, K.45
Voth, G.A.46
Salvador, P.47
Dannenberg, J.J.48
Zakrzewski, V.G.49
Dapprich, S.50
Daniels, A.D.51
Strain, M.C.52
Farkas, O.53
Malick, D.K.54
Rabuck, A.D.55
Raghavachari, K.56
Foresman, J.B.57
Ortiz, J.V.58
Cui, Q.59
Baboul, A.G.60
Clifford, S.61
Cioslowski, J.62
Stefanov, B.B.63
Liu, G.64
Liashenko, A.65
Piskorz, P.66
Komaromi, I.67
Martin, R.L.68
Fox, D.J.69
Keith, T.70
Al-Laham, M.A.71
Peng, C.Y.72
Nanayakkara, A.73
Challacombe, M.74
Gill, P.M.W.75
Johnson, B.76
Chen, W.77
Wong, M.W.78
Gonzalez, C.79
Pople, J.A.80
more..
-
24
-
-
0040942563
-
Electrophilicity index
-
Parr, R. G.; von Szentpaly, L.; Liu, S. Electrophilicity index. J. Am. Chem. Soc., 1999, 121, 1922-1924.
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 1922-1924
-
-
Parr, R.G.1
von Szentpaly, L.2
Liu, S.3
-
25
-
-
0347291894
-
Absolute hardness: Companion parameter to absolute electronegativity
-
Parr, R. G.; Pearson, R. G. Absolute hardness: companion parameter to absolute electronegativity. J. Am. Chem. Soc., 1983, 105, 7512-7516.
-
(1983)
J. Am. Chem. Soc
, vol.105
, pp. 7512-7516
-
-
Parr, R.G.1
Pearson, R.G.2
-
27
-
-
45249094743
-
Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study
-
Domingo, L. R.; Chamorro, E.; Perez, P. Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study. J. Org. Chem., 2008, 73, 4615-4624.
-
(2008)
J. Org. Chem
, vol.73
, pp. 4615-4624
-
-
Domingo, L.R.1
Chamorro, E.2
Perez, P.3
-
28
-
-
80053303867
-
Index in organic chemistry
-
Domingo, L. R.; Perez, P. The nucleophilicity N index in organic chemistry. Org. Biomol. Chem., 2011, 9, 7168-7175.
-
(2011)
Org. Biomol. Chem
, vol.9
, pp. 7168-7175
-
-
Domingo, L.R.1
Perez, P.2
-
29
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W.; Sham, L. Self-consistent equations including exchange and correlation effects. J. Phys. Rev., 1965, 140, 1133-1138.
-
(1965)
J. Phys. Rev
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.2
-
30
-
-
0037173332
-
Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions
-
Domingo, L. R.; Aurell, M. J.; Perez, P.; Contreras, R. Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions. J. Phys. Chem., A, 2002, 106, 6871-6875.
-
(2002)
J. Phys. Chem., A
, vol.106
, pp. 6871-6875
-
-
Domingo, L.R.1
Aurell, M.J.2
Perez, P.3
Contreras, R.4
-
31
-
-
58349122051
-
A Condensedto-Atom Nucleophilicity Index. An Application to the Director Effects on the Electrophilic Aromatic Substitutions
-
Perez, P.; Domingo, L. R.; Duque-Noreña, M.; Chamorro, E. A Condensedto-Atom Nucleophilicity Index. An Application to the Director Effects on the Electrophilic Aromatic Substitutions. J. Mol. Struct. (Theochem), 2009, 895, 86-91.
-
(2009)
J. Mol. Struct. (Theochem)
, vol.895
, pp. 86-91
-
-
Perez, P.1
Domingo, L.R.2
Duque-Noreña, M.3
Chamorro, E.4
-
32
-
-
0001154851
-
Direct evaluation of regional Fukui functions in molecules
-
Contreras, R.; Fuentealba, P.; Galván, M.; Perez, P. A direct evaluation of regional Fukui functions in molecules. Chem. Phys. Lett., 1999, 304, 405-413.
-
(1999)
Chem. Phys. Lett
, vol.304
, pp. 405-413
-
-
Contreras, R.1
Fuentealba, P.2
Galván, M.3
Perez, P.A.4
-
33
-
-
0038661201
-
Conceptual density functional theory
-
Geerlings, P.; De Proft, F.; Langenaeker, W. Conceptual density functional theory. Chem. Rev., 2003, 103, 1793-1873.
-
(2003)
Chem. Rev
, vol.103
, pp. 1793-1873
-
-
Geerlings, P.1
de Proft, F.2
Langenaeker, W.3
-
34
-
-
33845249505
-
Conceptual, qualitative, and quantitative theories of 1,3-dipolar and Diels-Alder cycloadditions used in synthesis
-
Ess, D. H.; Jones, G. O; Houk, K. N. Conceptual, qualitative, and quantitative theories of 1,3-dipolar and Diels-Alder cycloadditions used in synthesis. Advanced Synthesis & Catalysis, 2006, 348, 2337-2361.
-
(2006)
Advanced Synthesis & Catalysis
, vol.348
, pp. 2337-2361
-
-
Ess, D.H.1
Jones, G.O.2
Houk, K.N.3
-
35
-
-
0037181996
-
Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions
-
Domingo, L. R.; Aurell, M. J.; Perez, P.; Contreras, R.; Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions. Tetrahedron, 2002, 58, 4417-4423.
-
(2002)
Tetrahedron
, vol.58
, pp. 4417-4423
-
-
Domingo, L.R.1
Aurell, M.J.2
Perez, P.3
Contreras, R.4
-
36
-
-
50349093158
-
A Further exploration of a nucleophilicity index based on the gas-phase ionization potentials
-
Jaramillo, P.; Domingo, L. R.; Chamorro, E.; Perez, P. A further exploration of a nucleophilicity index based on the gas-phase ionization potentials. J. Mol. Struct.: THEOCHEM, 2008, 865, 68-72.
-
(2008)
J. Mol. Struct.: THEOCHEM
, vol.865
, pp. 68-72
-
-
Jaramillo, P.1
Domingo, L.R.2
Chamorro, E.3
Perez, P.4
-
37
-
-
0041732169
-
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction
-
Berski, S.; Andres, J.; Silvi, B.; Domingo, L. R. The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction. J. Phys. Chem. A, 2003, 107, 6014-6024.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6014-6024
-
-
Berski, S.1
Andres, J.2
Silvi, B.3
Domingo, L.R.4
-
38
-
-
7044263244
-
Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory
-
Polo, V.; Andres, J.; Castillo, R.; Berski, S.; Silvi, B. Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory. Chem. Eur. J., 2004, 10, 5165-5172.
-
(2004)
Chem. Eur. J
, vol.10
, pp. 5165-5172
-
-
Polo, V.1
Andres, J.2
Castillo, R.3
Berski, S.4
Silvi, B.5
-
39
-
-
33845545242
-
1,3-Dipolar cycloadditions of electrophilically activated benzonitrile N-oxides. Polar cycloaddition versus oxime formation
-
Domingo, L. R.; Picher, M. T.; Arroyo, P.; Saez, J. A. 1,3-Dipolar cycloadditions of electrophilically activated benzonitrile N-oxides. Polar cycloaddition versus oxime formation. J. Org. Chem., 2006, 71, 9319-9330.
-
(2006)
J. Org. Chem
, vol.71
, pp. 9319-9330
-
-
Domingo, L.R.1
Picher, M.T.2
Arroyo, P.3
Saez, J.A.4
-
40
-
-
33846434468
-
New findings on the Diels- Alder reactions. An analysis based on the bonding evolution theory
-
Berski, S.; Andres, J.; Silvi, B., Domingo, L. R. New findings on the Diels- Alder reactions. An analysis based on the bonding evolution theory. J. Phys. Chem. A, 2006, 110, 13939-13947.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 13939-13947
-
-
Berski, S.1
Andres, J.2
Silvi, B.3
Domingo, L.R.4
-
41
-
-
49649122819
-
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
-
Polo, V.; Andres, J.; Berski, S.; Domingo, L. R.; Silvi, B. Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology. J. Phys. Chem. A, 2008, 112, 7128-7136.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 7128-7136
-
-
Polo, V.1
Andres, J.2
Berski, S.3
Domingo, L.R.4
Silvi, B.5
-
42
-
-
78649507886
-
Understanding the high reactivity of the azomethine ylides in [3+2] cycloaddition reactions
-
Domingo, L. R.; Chamorro, E.; Perez, P. Understanding the high reactivity of the azomethine ylides in [3+2] cycloaddition reactions. Lett Org. Chem., 2010, 7, 432-439.
-
(2010)
Lett Org. Chem
, vol.7
, pp. 432-439
-
-
Domingo, L.R.1
Chamorro, E.2
Perez, P.3
-
43
-
-
78651497656
-
Understanding the electronic reorganization along the nonpolar [3+2] cycloaddition reactions of carbonyl ylides
-
Domingo, L. R.; Saez, J. A. Understanding the electronic reorganization along the nonpolar [3+2] cycloaddition reactions of carbonyl ylides. J. Org. Chem., 2011, 76, 373-379.
-
(2011)
J. Org. Chem
, vol.76
, pp. 373-379
-
-
Domingo, L.R.1
Saez, J.A.2
-
44
-
-
84859136028
-
Understanding the origin of the asynchronicity in bond-formation in polar cycloaddition reactions. A DFT study of the 1,3-dipolar cycloaddition reaction of carbonyl ylides with 1,2-benzoquinones
-
Domingo, L. R.; Aurell, M. J.; Perez, P.; Saez, J. A. Understanding the origin of the asynchronicity in bond-formation in polar cycloaddition reactions. A DFT study of the 1,3-dipolar cycloaddition reaction of carbonyl ylides with 1,2-benzoquinones. RSC Adv., 2012, 2, 1334-1342.
-
(2012)
RSC Adv
, vol.2
, pp. 1334-1342
-
-
Domingo, L.R.1
Aurell, M.J.2
Perez, P.3
Saez, J.A.4
|