-
1
-
-
0003958846
-
-
John Wiley & Sons, Inc, New York, NY
-
(a) P. J. Garratt, Aromaticity 1986 (John Wiley & Sons, Inc.: New York, NY).
-
(1986)
Aromaticity
-
-
Garratt, P.J.1
-
2
-
-
0004142484
-
-
John Wiley & Sons, Inc, New York, NY
-
(b) V. I. Minkin, M. N. Glukhotsev, B. Y. Simkin, Aromaticity and Antiaromaticity: Electronic and Structural Aspects 1994 (John Wiley & Sons, Inc. : New York, NY).
-
(1994)
Aromaticity and Antiaromaticity: Electronic and Structural Aspects
-
-
Minkin, V.I.1
Glukhotsev, M.N.2
Simkin, B.Y.3
-
5
-
-
0010762104
-
-
doi:10.1007/BF01339530
-
E. Hückel, Z. Phys. 1931, 70, 204. doi:10.1007/BF01339530
-
(1931)
Z. Phys
, vol.70
, pp. 204
-
-
Hückel, E.1
-
6
-
-
33845375559
-
-
doi:10.1021/JO00370A034
-
(a) N. C. Baird, J. Org. Chem. 1986, 57, 3907. doi:10.1021/JO00370A034
-
(1986)
J. Org. Chem
, vol.57
, pp. 3907
-
-
Baird, N.C.1
-
7
-
-
0001302196
-
-
doi:10.1021/JA00076A061
-
(b) E. D. Glendening, R. Faust, A. Streitwieser, K. P. C. Vollhardt, F. Weinhold, J. Am. Chem. Soc. 1993, 115, 10952. doi:10.1021/JA00076A061
-
(1993)
J. Am. Chem. Soc
, vol.115
, pp. 10952
-
-
Glendening, E.D.1
Faust, R.2
Streitwieser, A.3
Vollhardt, K.P.C.4
Weinhold, F.5
-
9
-
-
0011809412
-
-
doi:10.1021/JO00223A052
-
(a) P. C. Hiberty, S. S. Shaik, J. M. Lefour, G. Ohanessian, J. Org. Chem. 1985, 50, 4657. doi:10.1021/JO00223A052
-
(1985)
J. Org. Chem
, vol.50
, pp. 4657
-
-
Hiberty, P.C.1
Shaik, S.S.2
Lefour, J.M.3
Ohanessian, G.4
-
11
-
-
0001733832
-
-
doi:10.1021/JO00370A035
-
(c) P. C. Hiberty, S. S. Shaik, G. Ohanessian, J. M. Lefour, J. Org. Chem. 1986, 57, 3908. doi:10.1021/JO00370A035
-
(1986)
J. Org. Chem
, vol.57
, pp. 3908
-
-
Hiberty, P.C.1
Shaik, S.S.2
Ohanessian, G.3
Lefour, J.M.4
-
12
-
-
33845283454
-
-
doi:10.1021/JA00236A013
-
(d) S. S. Shaik, P. C. Hiberty, J. M. Lefour, G. Ohanessian, J. Am. Chem. Soc. 1987, 109, 363. doi:10.1021/JA00236A013
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 363
-
-
Shaik, S.S.1
Hiberty, P.C.2
Lefour, J.M.3
Ohanessian, G.4
-
13
-
-
0000903479
-
-
doi:10.1021/J100329A008
-
(e) S. S. Shaik, P. C. Hiberty, G. Ohanessian, J. M. Lefour, J. Phys. Chem. 1988, 92, 5086. doi:10.1021/J100329A008
-
(1988)
J. Phys. Chem
, vol.92
, pp. 5086
-
-
Shaik, S.S.1
Hiberty, P.C.2
Ohanessian, G.3
Lefour, J.M.4
-
14
-
-
0000502724
-
-
doi:10.1021/JA00134A022
-
(f) P. C. Hiberty, D. Danovich, A. Shurki, S. Shaik, J. Am. Chem. Soc. 1995, 117, 7760. doi:10.1021/JA00134A022
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 7760
-
-
Hiberty, P.C.1
Danovich, D.2
Shurki, A.3
Shaik, S.4
-
16
-
-
0035353542
-
-
doi:10.1021/CR990363L
-
(h) S. Shaik, A. Shurki, D. Danovich, P. C. Hiberty, Chem. Rev. 2001, 101, 1501. doi:10.1021/CR990363L
-
(2001)
Chem. Rev
, vol.101
, pp. 1501
-
-
Shaik, S.1
Shurki, A.2
Danovich, D.3
Hiberty, P.C.4
-
17
-
-
0001629488
-
-
doi:10.1143/JPSJ.12.1238
-
(a) Y. Ooshika, J. Phys. Soc. Jpn. 1957, 12, 1238. doi:10.1143/JPSJ.12.1238
-
(1957)
J. Phys. Soc. Jpn
, vol.12
, pp. 1238
-
-
Ooshika, Y.1
-
20
-
-
0000014399
-
-
doi:10.1103/REVMODPHYS.32.425
-
(d) M. Tsuji, S. Huzinaga, T. Hasino, Rev. Mod. Phys. 1960, 32, 425. doi:10.1103/REVMODPHYS.32.425
-
(1960)
Rev. Mod. Phys
, vol.32
, pp. 425
-
-
Tsuji, M.1
Huzinaga, S.2
Hasino, T.3
-
21
-
-
0000958628
-
-
doi:10.1063/1.1732256
-
(e) R. S. Berry, J. Chem. Phys. 1961, 35, 2253. doi:10.1063/1.1732256
-
(1961)
J. Chem. Phys
, vol.35
, pp. 2253
-
-
Berry, R.S.1
-
22
-
-
0000392380
-
-
doi:10.1021/JA00124A033
-
(a) Y. Haas, S. Zilberg, J. Am. Chem. Soc. 1995, 117, 5387. doi:10.1021/JA00124A033
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 5387
-
-
Haas, Y.1
Zilberg, S.2
-
27
-
-
0001521890
-
-
doi:10.1021/JA00174A028
-
(f) P. A. Kraakman, J.-M. Valk, H. A. G. Niederländer, D. B. E. Brouwer, F. M. Bickelhaupt, W. H. de Wolf, F. Bickelhaupt, C. H. Stam, J. Am. Chem. Soc. 1990, 112, 6638. doi:10.1021/JA00174A028
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 6638
-
-
Kraakman, P.A.1
Valk, J.-M.2
Niederländer, H.A.G.3
Brouwer, D.B.E.4
Bickelhaupt, F.M.5
de Wolf, W.H.6
Bickelhaupt, F.7
Stam, C.H.8
-
28
-
-
0000698646
-
-
doi:10.1021/JA00175A005
-
(g) K. Jug, A. M. Koster, J. Am. Chem. Soc. 1990, 112, 6772. doi:10.1021/JA00175A005
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 6772
-
-
Jug, K.1
Koster, A.M.2
-
29
-
-
0002458972
-
-
doi:10.1016/0009-2614(95)00922-Q
-
(h) A. Gobbi, Y. Yamaguchi, G. Frenking, H. F. Schaefer III, Chem. Phys. Lett. 1995, 244, 27. doi:10.1016/0009-2614(95)00922-Q
-
(1995)
Chem. Phys. Lett
, vol.244
, pp. 27
-
-
Gobbi, A.1
Yamaguchi, Y.2
Frenking, G.3
Schaefer III, H.F.4
-
31
-
-
5044244251
-
-
doi:10.1002/CPHC200400061
-
(j) B. Kovačević, D. Baric, Z. B. Maksić, T. Müller, ChemPhysChem 2004, 5, 1352. doi:10.1002/CPHC200400061
-
(2004)
ChemPhysChem
, vol.5
, pp. 1352
-
-
Kovačević, B.1
Baric, D.2
Maksić, Z.B.3
Müller, T.4
-
32
-
-
33745694738
-
-
doi:10.1021/CT0501598
-
(k) A. Rehaman, A. Datta, S. S. Mallajosyula, S. K. Pati, J. Chem. Theory Comput. 2006, 2, 30. doi:10.1021/CT0501598
-
(2006)
J. Chem. Theory Comput
, vol.2
, pp. 30
-
-
Rehaman, A.1
Datta, A.2
Mallajosyula, S.S.3
Pati, S.K.4
-
33
-
-
41149109253
-
-
Special issue on: Aromaticity P. V R. Schleyer (Ed.), Chem. Rev. 2001, 101(5).
-
(a) Special issue on: Aromaticity P. V R. Schleyer (Ed.), Chem. Rev. 2001, 101(5).
-
-
-
-
34
-
-
41149173329
-
-
Special issue on: Delocalization -pi and sigma P. V R. Schleyer (Ed.), Chem. Rev. 2005, 105(10).
-
(b) Special issue on: Delocalization -pi and sigma P. V R. Schleyer (Ed.), Chem. Rev. 2005, 105(10).
-
-
-
-
35
-
-
0000351578
-
-
doi:10.1021/IC9606237
-
(a) M. N. Glukhovtsev, H. Jiao, P. V. R. Schleyer, Inorg. Chem. 1996, 35, 7124. doi:10.1021/IC9606237
-
(1996)
Inorg. Chem
, vol.35
, pp. 7124
-
-
Glukhovtsev, M.N.1
Jiao, H.2
Schleyer, P.V.R.3
-
36
-
-
0033741738
-
-
doi:10.1021/OM9903745
-
(b) K. K. Baldridge, O. Uzan, J. M. L. Martin, Organometallics 2000, 19, 1477. doi:10.1021/OM9903745
-
(2000)
Organometallics
, vol.19
, pp. 1477
-
-
Baldridge, K.K.1
Uzan, O.2
Martin, J.M.L.3
-
40
-
-
46449115855
-
-
doi:10.1002/JCC20914
-
(f) F. Feixas, E. Matito, J. Poater, M. Solà, J. Comput. Chem 2008, 29. doi:10.1002/JCC20914
-
(2008)
J. Comput. Chem
, vol.29
-
-
Feixas, F.1
Matito, E.2
Poater, J.3
Solà, M.4
-
41
-
-
20644438873
-
-
doi:10.1002/JCC1056
-
(a) G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931. doi:10.1002/JCC1056
-
(2001)
J. Comput. Chem
, vol.22
, pp. 931
-
-
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
-
42
-
-
0002540271
-
-
Eds E. Clementi, G. Corongiu, STEF: Cagliari, Italy
-
(b) C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, E. J. Baerends, in Methods and Techniques for Computational Chemistry (Eds E. Clementi, G. Corongiu) 1995, p. 305 (STEF: Cagliari, Italy).
-
(1995)
Methods and Techniques for Computational Chemistry
, pp. 305
-
-
Fonseca Guerra, C.1
Visser, O.2
Snijders, J.G.3
te Velde, G.4
Baerends, E.J.5
-
43
-
-
0038023343
-
-
doi:10.1016/0301-0104(73)80059-X
-
(c) E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41. doi:10.1016/0301-0104(73)80059-X
-
(1973)
Chem. Phys
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
44
-
-
0001178066
-
-
doi:10.1016/0301-0104(75)80152-2
-
(d) E. J. Baerends, P. Ros, Chem. Phys. 1975, 8, 412. doi:10.1016/0301-0104(75)80152-2
-
(1975)
Chem. Phys
, vol.8
, pp. 412
-
-
Baerends, E.J.1
Ros, P.2
-
46
-
-
0032221816
-
-
doi:10.1007/S002140050021
-
(f) C. Fonseca Guerra, J. G. Snijders, G. te Velde, E. J. Baerends, Theor. Chem. Acc. 1998, 99, 391. doi:10.1007/S002140050021
-
(1998)
Theor. Chem. Acc
, vol.99
, pp. 391
-
-
Fonseca Guerra, C.1
Snijders, J.G.2
te Velde, G.3
Baerends, E.J.4
-
47
-
-
84990642429
-
-
doi:10.1002/QUA.560330204
-
(g) P. M. Boerrigter, G. te Velde, E. J. Baerends, Int. J. Quantum Chem. 1988, 33, 87. doi:10.1002/QUA.560330204
-
(1988)
Int. J. Quantum Chem
, vol.33
, pp. 87
-
-
Boerrigter, P.M.1
te Velde, G.2
Baerends, E.J.3
-
49
-
-
49049148107
-
-
doi:10.1016/0092-640X(81)90004-8
-
(i) J. G. Snijders, E. J. Baerends, P. Vernooijs, At. Nucl. Data Tables 1981, 26, 483. doi:10.1016/0092-640X(81)90004-8
-
(1981)
At. Nucl. Data Tables
, vol.26
, pp. 483
-
-
Snijders, J.G.1
Baerends, E.J.2
Vernooijs, P.3
-
53
-
-
0039892284
-
-
A.D.Becke, J. Chem.Phys. 1986, 84, 4524.doi:10.1063/1.450025
-
(m) A.D.Becke, J. Chem.Phys. 1986, 84, 4524.doi:10.1063/1.450025
-
-
-
-
54
-
-
4243553426
-
-
doi:10.1103/PHYSREVA. 38.3098
-
(n) A. Becke, Phys. Rev. A 1988, 38, 3098. doi:10.1103/PHYSREVA. 38.3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.1
-
55
-
-
0000216001
-
-
(o) S. H. Vosko, L. WiIk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
WiIk, L.2
Nusair, M.3
-
57
-
-
4043083704
-
-
doi:10.1103/PHYSREVB. 33.8822
-
Phys. Rev. B 1986, 34, 7406. doi:10.1103/PHYSREVB. 33.8822
-
(1986)
Phys. Rev. B
, vol.34
, pp. 7406
-
-
-
58
-
-
5544227874
-
-
doi:10.1063/1.460444
-
(q) L. Fan, T. Ziegler, J. Chem. Phys. 1991, 94, 6057. doi:10.1063/1.460444
-
(1991)
J. Chem. Phys
, vol.94
, pp. 6057
-
-
Fan, L.1
Ziegler, T.2
-
59
-
-
17044434659
-
-
doi:10.1016/J.CHEMPHYS.2005.01. 017
-
(r) G. T. de Jong, D. P. Geerke, A. Diefenbach, F. M. Bickelhaupt, Chem.Phys. 2005, 313, 261. doi:10.1016/J.CHEMPHYS.2005.01. 017
-
(2005)
Chem.Phys
, vol.313
, pp. 261
-
-
de Jong, G.T.1
Geerke, D.P.2
Diefenbach, A.3
Bickelhaupt, F.M.4
-
61
-
-
0034373424
-
-
Eds K. B. Lipkowitz, D. B. Boyd, Wiley-VCH: New York, NY
-
(a) F. M. Bickelhaupt, E. J. Baerends, in Reviews in Computational Chemistry (Eds K. B. Lipkowitz, D. B. Boyd) 2000, Vol. 15, pp. 1-86 (Wiley-VCH: New York, NY).
-
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 1-86
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
62
-
-
0000291884
-
-
doi:10.1021/J100191A027
-
(b) F. M. Bickelhaupt, N. M. M. Nibbering, E. M. van Wezenbeek, E. J. Baerends, J. Phys. Chem. 1992, 96, 4864. doi:10.1021/J100191A027
-
(1992)
J. Phys. Chem
, vol.96
, pp. 4864
-
-
Bickelhaupt, F.M.1
Nibbering, N.M.M.2
van Wezenbeek, E.M.3
Baerends, E.J.4
-
63
-
-
0001752408
-
-
doi:10.1021/JP9820830
-
(c) F. M. Bickelhaupt, A. Diefenbach, S. P. de Visser, L. J. de Koning, N. M. M. Nibbering, J. Phys. Chem. A 1998, 102, 9549. doi:10.1021/JP9820830
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 9549
-
-
Bickelhaupt, F.M.1
Diefenbach, A.2
de Visser, S.P.3
de Koning, L.J.4
Nibbering, N.M.M.5
-
64
-
-
33845561299
-
-
doi:10.1021/IC50197A006
-
(d) T. Ziegler, A. Rauk, Inorg. Chem. 1979, 18, 1755. doi:10.1021/IC50197A006
-
(1979)
Inorg. Chem
, vol.18
, pp. 1755
-
-
Ziegler, T.1
Rauk, A.2
-
65
-
-
33845560210
-
-
doi:10.1021/IC50196A034
-
(e) T. Ziegler, A. Rauk, Inorg. Chem. 1979, 18, 1558. doi:10.1021/IC50196A034
-
(1979)
Inorg. Chem
, vol.18
, pp. 1558
-
-
Ziegler, T.1
Rauk, A.2
-
67
-
-
33847089778
-
-
doi:10.1021/AR50116A004
-
K. Morokuma, Acc. Chem. Res. 1977, 10, 294. doi:10.1021/AR50116A004
-
(1977)
Acc. Chem. Res
, vol.10
, pp. 294
-
-
Morokuma, K.1
-
68
-
-
41149110774
-
-
Our model systems for regular single and double bonds are: H 3C-NH2 (1.470 Å, H2C=NH (1.272 Å, H2N-NH2 (1.442 Å, HN=NH (1.249Å, H 3B-NH3 (1.657Å, H2B=NH2 (1.393Å, H3B-OH2 (1.737Å, H2B=OH (1.395Å, H3Si-SiH3 (2.365Å, H 2Si=SiH2 (2.192Å, H2P-PH2 (2.254Å) and HP=PH 2.049Å, For full structural detail, see Table S1 in the Accessory Publication
-
2 (2.254Å) and HP=PH (2.049Å). For full structural detail, see Table S1 in the Accessory Publication.
-
-
-
-
71
-
-
0141745664
-
-
doi:10.1002/ANIE.200350947
-
Angew. Chem. Int. Ed. 2003, 42, 4183. doi:10.1002/ANIE.200350947
-
(2003)
Angew. Chem. Int. Ed
, vol.42
, pp. 4183
-
-
-
72
-
-
0037138646
-
-
doi:10.1021/JA0117837
-
(b) F. M. Bickelhaupt, R. L. DeKock, E. J. Baerends, J. Am. Chem. Soc. 2002, 124, 1500. doi:10.1021/JA0117837
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 1500
-
-
Bickelhaupt, F.M.1
DeKock, R.L.2
Baerends, E.J.3
|