-
2
-
-
0000630951
-
Introduction: Aromaticity
-
Schleyer, P. v. R. Introduction: Aromaticity Chem. Rev. 2001, 101, 1115-1118
-
(2001)
Chem. Rev.
, vol.101
, pp. 1115-1118
-
-
Schleyer, V.P.R.1
-
3
-
-
0035353541
-
Structural aspects of aromaticity
-
Krygowski, T. M.; Cyrański, M. K. Structural aspects of aromaticity Chem. Rev. 2001, 101, 1385-1420
-
(2001)
Chem. Rev.
, vol.101
, pp. 1385-1420
-
-
Krygowski, T.M.1
Cyrański, M.K.2
-
4
-
-
27744578989
-
Energetic aspects of cyclic π-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies
-
Cyrański, M. K. Energetic aspects of cyclic π-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies Chem. Rev. 2005, 105, 3773-3811
-
(2005)
Chem. Rev.
, vol.105
, pp. 3773-3811
-
-
Cyrański, M.K.1
-
5
-
-
27744550549
-
Introduction: Delocalization π and σ
-
Schleyer, P. v. R. Introduction: Delocalization π and σ Chem. Rev. 2005, 105, 3433-3435
-
(2005)
Chem. Rev.
, vol.105
, pp. 3433-3435
-
-
Schleyer, V.P.R.1
-
6
-
-
0347768018
-
Proton magnetic resonance of hydrocarbons
-
Pople, J. A. Proton magnetic resonance of hydrocarbons J. Chem. Phys. 1956, 24, 1111
-
(1956)
J. Chem. Phys.
, vol.24
, pp. 1111
-
-
Pople, J.A.1
-
7
-
-
3142716769
-
Are ring currents still useful to rationalize the benzene proton magnetic shielding?
-
Viglione, R. G.; Zanasi, R.; Lazzeretti, P. Are ring currents still useful to rationalize the benzene proton magnetic shielding? Org. Lett. 2004, 6, 2265-2267
-
(2004)
Org. Lett.
, vol.6
, pp. 2265-2267
-
-
Viglione, R.G.1
Zanasi, R.2
Lazzeretti, P.3
-
8
-
-
23944454338
-
Why downfield proton chemical shifts are not reliable aromaticity indicators
-
Faglioni, F.; Ligabue, A.; Pelloni, S.; Soncini, A.; Viglione, R. G.; Ferraro, M. B.; Zanasi, R.; Lazzeretti, P. Why downfield proton chemical shifts are not reliable aromaticity indicators Org. Lett. 2005, 7, 3457-3460
-
(2005)
Org. Lett.
, vol.7
, pp. 3457-3460
-
-
Faglioni, F.1
Ligabue, A.2
Pelloni, S.3
Soncini, A.4
Viglione, R.G.5
Ferraro, M.B.6
Zanasi, R.7
Lazzeretti, P.8
-
9
-
-
17844365537
-
Downfield proton chemical shifts are not reliable aromaticity indicators
-
Wannere, C. S.; Corminboeuf, C.; Allen, W. D.; Schaefer, H. F.; Schleyer, P. v. R. Downfield proton chemical shifts are not reliable aromaticity indicators Org. Lett. 2005, 7, 1457-1460
-
(2005)
Org. Lett.
, vol.7
, pp. 1457-1460
-
-
Wannere, C.S.1
Corminboeuf, C.2
Allen, W.D.3
Schaefer, H.F.4
Schleyer, V.P.R.5
-
10
-
-
0035353538
-
Aromaticity and ring currents
-
Gomes, J. A. N. F.; Mallion, R. B. Aromaticity and ring currents Chem. Rev. 2001, 101, 1349-1384
-
(2001)
Chem. Rev.
, vol.101
, pp. 1349-1384
-
-
Gomes, J.A.N.F.1
Mallion, R.B.2
-
11
-
-
27744530363
-
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion
-
Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Nucleus-independent chemical shifts (NICS) as an aromaticity criterion Chem. Rev. 2005, 105, 3842-3888
-
(2005)
Chem. Rev.
, vol.105
, pp. 3842-3888
-
-
Chen, Z.1
Wannere, C.S.2
Corminboeuf, C.3
Puchta, R.4
Schleyer, V.P.R.5
-
12
-
-
27744463786
-
Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization
-
Geuenich, D.; Hess, K.; Köhler, F.; Herges, R. Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization Chem. Rev. 2005, 105, 3758-3772
-
(2005)
Chem. Rev.
, vol.105
, pp. 3758-3772
-
-
Geuenich, D.1
Hess, K.2
Köhler, F.3
Herges, R.4
-
13
-
-
84867732243
-
The induced magnetic field
-
Islas, R.; Heine, T.; Merino, G. The induced magnetic field Acc. Chem. Res. 2011, 45, 215-228
-
(2011)
Acc. Chem. Res.
, vol.45
, pp. 215-228
-
-
Islas, R.1
Heine, T.2
Merino, G.3
-
14
-
-
0035353518
-
Metallabenzenes
-
Bleeke, J. R. Metallabenzenes Chem. Rev. 2001, 101, 1205-1228
-
(2001)
Chem. Rev.
, vol.101
, pp. 1205-1228
-
-
Bleeke, J.R.1
-
15
-
-
33645500402
-
Metallabenzenes and metallabenzenoids
-
Wright, L. J. Metallabenzenes and metallabenzenoids Dalton Trans. 2006, 1821-1827
-
(2006)
Dalton Trans.
, pp. 1821-1827
-
-
Wright, L.J.1
-
16
-
-
0003048418
-
Delocalization in metallocycles
-
Thorn, D. L.; Hoffmann, R. Delocalization in metallocycles Nouv. J. Chim. 1979, 3, 39-45
-
(1979)
Nouv. J. Chim.
, vol.3
, pp. 39-45
-
-
Thorn, D.L.1
Hoffmann, R.2
-
17
-
-
84961985288
-
A computational foray into the formation and reactivity of metallabenzenes
-
Iron, M. A.; Lucassen, A. C. B.; Cohen, H.; van der Boom, M. E.; Martin, J. M. L. A computational foray into the formation and reactivity of metallabenzenes J. Am. Chem. Soc. 2004, 126, 11699-11710
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 11699-11710
-
-
Iron, M.A.1
Lucassen, A.C.B.2
Cohen, H.3
Van Der Boom, M.E.4
Martin, J.M.L.5
-
18
-
-
34547162348
-
Aromaticity in Metallabenzenes
-
Fernández, I.; Frenking, G. Aromaticity in Metallabenzenes Chem.-Eur. J. 2007, 13, 5873-5884
-
(2007)
Chem.-Eur. J.
, vol.13
, pp. 5873-5884
-
-
Fernández, I.1
Frenking, G.2
-
19
-
-
53349101840
-
Electron delocalization in the metallabenzenes: A computational analysis of ring currents
-
Periyasamy, G.; Burton, N. A.; Hillier, I. H.; Thomas, J. M. H. Electron delocalization in the metallabenzenes: A computational analysis of ring currents J. Phys. Chem. A 2008, 112, 5960-5972
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 5960-5972
-
-
Periyasamy, G.1
Burton, N.A.2
Hillier, I.H.3
Thomas, J.M.H.4
-
20
-
-
84863679901
-
Relativistic ring currents in metallabenzenes: An analysis in terms of contributions of localized orbitals
-
Havenith, R. W. A.; De Proft, F.; Jenneskens, L. W.; Fowler, P. W. Relativistic ring currents in metallabenzenes: An analysis in terms of contributions of localized orbitals Phys. Chem. Chem. Phys. 2012, 14, 9897-9905
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 9897-9905
-
-
Havenith, R.W.A.1
De Proft, F.2
Jenneskens, L.W.3
Fowler, P.W.4
-
21
-
-
34548277422
-
Are chelate rings aromatic? Calculations of magnetic properties of acetylacetonato and o-benzoquinonediimine chelate rings
-
MilcÌŒić, M. K.; Ostojić, B. D.; Zarić, S. D. Are chelate rings aromatic? Calculations of magnetic properties of acetylacetonato and o-benzoquinonediimine chelate rings Inorg. Chem. 2007, 46, 7109-7114
-
(2007)
Inorg. Chem.
, vol.46
, pp. 7109-7114
-
-
Milčić, M.K.1
Ostojić, B.D.2
Zarić, S.D.3
-
22
-
-
84866124167
-
Metallapyrimidines and metallapyrimidiniums from oxidative addition of pyrazolate N-N bonds to niobium(III), niobium(IV), and tantalum(IV) metal centers and assessment of their aromatic character
-
Perera, T. H.; Lord, R. L.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H. Metallapyrimidines and metallapyrimidiniums from oxidative addition of pyrazolate N-N bonds to niobium(III), niobium(IV), and tantalum(IV) metal centers and assessment of their aromatic character Organometallics 2012, 31, 5971-5974
-
(2012)
Organometallics
, vol.31
, pp. 5971-5974
-
-
Perera, T.H.1
Lord, R.L.2
Heeg, M.J.3
Schlegel, H.B.4
Winter, C.H.5
-
23
-
-
33644959806
-
Which NICS aromaticity index for planar π rings is best?
-
Fallah-Bagher-Shaidaei, H.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Which NICS aromaticity index for planar π rings is best? Org. Lett. 2006, 8, 863-866
-
(2006)
Org. Lett.
, vol.8
, pp. 863-866
-
-
Fallah-Bagher-Shaidaei, H.1
Wannere, C.S.2
Corminboeuf, C.3
Puchta, R.4
Schleyer, V.P.R.5
-
24
-
-
0000662399
-
An evaluation of the aromaticity of inorganic rings: Refined evidence from magnetic properties
-
Schleyer, P. v. R.; Jiao, H.; Hommes, N. J. R. v. E.; Malkin, V. G.; Malkina, O. L. An evaluation of the aromaticity of inorganic rings: Refined evidence from magnetic properties J. Am. Chem. Soc. 1997, 119, 12669-12670
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12669-12670
-
-
Schleyer, P.V.R.1
Jiao, H.2
Hommes, N.J.R.V.E.3
Malkin, V.G.4
Malkina, O.L.5
-
25
-
-
0001657090
-
Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
-
Bohmann, J. A.; Weinhold, F.; Farrar, T. C. Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations J. Chem. Phys. 1997, 107, 1173-1184
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 1173-1184
-
-
Bohmann, J.A.1
Weinhold, F.2
Farrar, T.C.3
-
26
-
-
33846625922
-
-
Gaussian, Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, J. M. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Parandekar, P. V.; Mayhall, N. J.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian Development Version, Revision H.20+; Gaussian, Inc.: Wallingford, CT, 2010.
-
(2010)
Gaussian Development Version, Revision H.20+
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Liang, W.19
Hada, M.20
Ehara, M.21
Toyota, K.22
Fukuda, R.23
Hasegawa, J.24
Ishida, M.25
Nakajima, T.26
Honda, Y.27
Kitao, O.28
Nakai, H.29
Vreven, T.30
Montgomery, J..J.A.31
Peralta, J.E.32
Ogliaro, F.33
Bearpark, M.34
Heyd, J.J.35
Brothers, E.36
Kudin, K.N.37
Staroverov, V.N.38
Keith, T.39
Kobayashi, R.40
Normand, J.41
Raghavachari, K.42
Rendell, A.43
Burant, J.C.44
Iyengar, S.S.45
Tomasi, J.46
Cossi, M.47
Rega, N.48
Millam, J.M.49
Klene, M.50
Knox, J.E.51
Cross, J.B.52
Bakken, V.53
Adamo, C.54
Jaramillo, J.55
Gomperts, R.56
Stratmann, R.E.57
Yazyev, O.58
Austin, A.J.59
Cammi, R.60
Pomelli, C.61
Ochterski, J.W.62
Martin, J.M.L.63
Morokuma, K.64
Zakrzewski, V.G.65
Voth, G.A.66
Salvador, P.67
Dannenberg, J.J.68
Dapprich, S.69
Parandekar, P.V.70
Mayhall, N.J.71
Daniels, A.D.72
Farkas, O.73
Foresman, J.B.74
Ortiz, J.V.75
Cioslowski, J.76
Fox, D.J.77
more..
-
27
-
-
0000216001
-
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
-
Vosko, S. H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis Can. J. Phys. 1980, 58, 1200-1211
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
28
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
29
-
-
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
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
30
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields J. Phys. Chem. 1994, 98, 11623-11627
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
31
-
-
36448999709
-
Pseudopotential approaches to Ca, Sr, and Ba hydrides-Why are some alkaline-earth Mx2 compounds bent?
-
Kaupp, M.; Schleyer, P. V.; Stoll, H.; Preuss, H. Pseudopotential approaches to Ca, Sr, and Ba hydrides-Why are some alkaline-earth Mx2 compounds bent? J. Chem. Phys. 1991, 94, 1360-1366
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1360-1366
-
-
Kaupp, M.1
Schleyer, P.V.2
Stoll, H.3
Preuss, H.4
-
32
-
-
84944675147
-
Ab-initio energy-adjusted pseudopotentials for elements of groups 13-17
-
Bergner, A.; Dolg, M.; Kuchle, W.; Stoll, H.; Preuss, H. Ab-initio energy-adjusted pseudopotentials for elements of groups 13-17 Mol. Phys. 1993, 80, 1431-1441
-
(1993)
Mol. Phys.
, vol.80
, pp. 1431-1441
-
-
Bergner, A.1
Dolg, M.2
Kuchle, W.3
Stoll, H.4
Preuss, H.5
-
33
-
-
0041857031
-
Relativistic and correlation-effects for element 105 (Hahnium, Ha)-A comparative-study of M and Mo (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials
-
Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. Relativistic and correlation-effects for element 105 (Hahnium, Ha)-A comparative-study of M and Mo (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials J. Phys. Chem. 1993, 97, 5852-5859
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 5852-5859
-
-
Dolg, M.1
Stoll, H.2
Preuss, H.3
Pitzer, R.M.4
-
34
-
-
0003804118
-
-
Ögretir, C. Csizmadia, I. G. Kluwer Academic: Amsterdam
-
Schlegel, H. B.; McDouall, J. J. In Computational Advances in Organic Chemistry; Ögretir, C.; Csizmadia, I. G., Eds.; Kluwer Academic: Amsterdam, 1991
-
(1991)
Computational Advances in Organic Chemistry
-
-
Schlegel, H.B.1
McDouall, J.J.2
-
35
-
-
0001122358
-
Stability analysis for solutions of the closed shell Kohn-Sham equation
-
Bauernschmitt, R.; Ahlrichs, R. Stability analysis for solutions of the closed shell Kohn-Sham equation J. Chem. Phys. 1996, 104, 9047
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 9047
-
-
Bauernschmitt, R.1
Ahlrichs, R.2
-
36
-
-
84986439201
-
Optimization of equilibrium geometries and transition structures
-
Schlegel, H. B. Optimization of equilibrium geometries and transition structures J. Comput. Chem. 1982, 3, 214-18
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 214-218
-
-
Schlegel, H.B.1
-
37
-
-
33751044609
-
The path of chemical reactions-The IRC approach
-
Fukui, K. The path of chemical reactions-The IRC approach Acc. Chem. Res. 1981, 14, 363-368
-
(1981)
Acc. Chem. Res.
, vol.14
, pp. 363-368
-
-
Fukui, K.1
-
38
-
-
0003422992
-
-
2 nd ed. Gaussian, Inc. Wallingford, CT
-
Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2 nd ed.; Gaussian, Inc.: Wallingford, CT, 1996.
-
(1996)
Exploring Chemistry with Electronic Structure Methods
-
-
Foresman, J.B.1
Frisch, A.2
-
39
-
-
0011190497
-
Nucleus-independent chemical shifts: A simple and efficient aromaticity probe
-
Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. Nucleus-independent chemical shifts: A simple and efficient aromaticity probe J. Am. Chem. Soc. 1996, 118, 6317-6318
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317-6318
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes, N.J.R.V.E.5
-
40
-
-
1242268874
-
A comparison of models for calculating nuclear magnetic resonance shielding tensors
-
Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. A comparison of models for calculating nuclear magnetic resonance shielding tensors J. Chem. Phys. 1996, 104, 5497-5509
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497-5509
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
41
-
-
0004097648
-
-
Gaussian, Inc. Wallingford, CT
-
Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
NBO Version 3.1
-
-
Glendening, E.D.1
Reed, A.E.2
Carpenter, J.E.3
Weinhold, F.4
-
43
-
-
77950287308
-
Tetranuclear uranium clusters by reductive cleavage of 3,5-dimethylpyrazolate
-
Rinehart, J. D.; Kozimor, S. A.; Long, J. R. Tetranuclear uranium clusters by reductive cleavage of 3,5-dimethylpyrazolate Angew. Chem., Int. Ed. 2010, 49, 2560-2564
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 2560-2564
-
-
Rinehart, J.D.1
Kozimor, S.A.2
Long, J.R.3
|