-
1
-
-
0042621862
-
-
Katritzky, A. R.; Barczynski, P.; Musumarra, P.; Pisano, P.; Szafran, M. J. Am. Chem. Soc. 1989, 111, 7.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 7
-
-
Katritzky, A.R.1
Barczynski, P.2
Musumarra, P.3
Pisano, P.4
Szafran, M.5
-
2
-
-
0000345199
-
-
Katritzky, A. R.; Karelson, M.; Sild, S.; Krygowski, T. M.; Jug, K. J. Org. Chem. 1998, 63, 5228.
-
(1998)
J. Org. Chem
, vol.63
, pp. 5228
-
-
Katritzky, A.R.1
Karelson, M.2
Sild, S.3
Krygowski, T.M.4
Jug, K.5
-
3
-
-
33748247829
-
-
Schleyer, P. v. R.; Freeman, P. K.; Jiao, H.; Goldfuss, B. Angew. Chem., Int. Ed. Engl. 1995, 34, 337.
-
(1995)
Angew. Chem., Int. Ed. Engl
, vol.34
, pp. 337
-
-
Schleyer, P.V.R.1
Freeman, P.K.2
Jiao, H.3
Goldfuss, B.4
-
4
-
-
0037416698
-
-
Poater, J.; Fradera, X.; Duran, M.; Solà, M. Chem. - Eur. J. 2003, 9, 1113.
-
(2003)
Chem. - Eur. J
, vol.9
, pp. 1113
-
-
Poater, J.1
Fradera, X.2
Duran, M.3
Solà, M.4
-
5
-
-
22944465467
-
-
Matito, E.; Duran, M.; Solà, M. J. Chem. Phys. 2005, 122, 014109.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 014109
-
-
Matito, E.1
Duran, M.2
Solà, M.3
-
6
-
-
0034254102
-
-
Giambiagi, M.; de Giambiagi, M. S.; dos Santos Silca, C. D.; de Figuereido, A. P. Phys. Chem. Chem. Phys. 2000, 2, 3381.
-
(2000)
Phys. Chem. Chem. Phys
, vol.2
, pp. 3381
-
-
Giambiagi, M.1
de Giambiagi, M.S.2
dos Santos Silca, C.D.3
de Figuereido, A.P.4
-
7
-
-
22544482677
-
-
Bultinck, P.; Ponec, R.; Van Damme, S. J. Phys. Org. Chem. 2005, 18, 706.
-
(2005)
J. Phys. Org. Chem
, vol.18
, pp. 706
-
-
Bultinck, P.1
Ponec, R.2
Van Damme, S.3
-
8
-
-
33745794688
-
-
and references therein
-
Bultinck, P.; Rafat, M.; Ponec, R.; Gheluwe, B.; Carbó-Dorca, R.; Popelier, P. J. Phys. Chem. A 2006. 110, 7642 and references therein.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 7642
-
-
Bultinck, P.1
Rafat, M.2
Ponec, R.3
Gheluwe, B.4
Carbó-Dorca, R.5
Popelier, P.6
-
9
-
-
27744481399
-
-
Poater, J.; Duran, M.; Solà, M.: Silvi, B. Chem. Rev. 2005, 105, 3911.
-
(2005)
Chem. Rev
, vol.105
, pp. 3911
-
-
Poater, J.1
Duran, M.2
Solà, M.3
Silvi, B.4
-
12
-
-
0034337947
-
-
Bollini, G. C.; Giambiagi, M.; de Giambiagi, M. S.; de Figuereido, A. P. J. Math. Chem. 2000, 28, 71.
-
(2000)
J. Math. Chem
, vol.28
, pp. 71
-
-
Bollini, G.C.1
Giambiagi, M.2
de Giambiagi, M.S.3
de Figuereido, A.P.4
-
13
-
-
1642576743
-
-
Bollini, G. C.; Giambiagi, M.; de Giambiagi, M. S.; de Figuereido, A. P. Struct. Chem. 2001, 12, 113.
-
(2001)
Struct. Chem
, vol.12
, pp. 113
-
-
Bollini, G.C.1
Giambiagi, M.2
de Giambiagi, M.S.3
de Figuereido, A.P.4
-
14
-
-
33845876604
-
-
Matito, E.; Solà, M.; Salvador, P.; Duran, M. Faraday Discuss. 2007, 135, 325.
-
(2007)
Faraday Discuss
, vol.135
, pp. 325
-
-
Matito, E.1
Solà, M.2
Salvador, P.3
Duran, M.4
-
15
-
-
0001077259
-
-
Giambiagi, M.; de Giambiagi, M. S.; Mundim, K. C. Struct. Chem. 1990, 1, 423.
-
(1990)
Struct. Chem
, vol.1
, pp. 423
-
-
Giambiagi, M.1
de Giambiagi, M.S.2
Mundim, K.C.3
-
16
-
-
0034354270
-
-
Bochicchio, R.; Lain, L.; Torre, A.; Ponec, R. J. J. Math. Chem. 2000, 28, 83.
-
(2000)
J. Math. Chem
, vol.28
, pp. 83
-
-
Bochicchio, R.1
Lain, L.2
Torre, A.3
Ponec, R.J.4
-
17
-
-
0035589545
-
-
Bochicchio, R.; Ponec, R.; Torre, A.; Lain, L. Theor. Chem. Acc. 2001, 105, 292.
-
(2001)
Theor. Chem. Acc
, vol.105
, pp. 292
-
-
Bochicchio, R.1
Ponec, R.2
Torre, A.3
Lain, L.4
-
19
-
-
2442652831
-
-
Lain, L.; Torre, A.; Bochicchio, R. J. Phys. Chem. A 2004, 108, 4132.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 4132
-
-
Lain, L.1
Torre, A.2
Bochicchio, R.3
-
20
-
-
0010762104
-
-
Hückel, E. Z Phys. 1931, 70, 204.
-
(1931)
Z Phys
, vol.70
, pp. 204
-
-
Hückel, E.1
-
21
-
-
0012236925
-
-
Hückel, E. Z Phys. 1932, 76, 628.
-
(1932)
Z Phys
, vol.76
, pp. 628
-
-
Hückel, E.1
-
23
-
-
0343657716
-
-
Gutman, I.; Milun, M.; Trinajstić, N. J. Am. Chem. Soc. 1977, 99, 1692.
-
(1977)
J. Am. Chem. Soc
, vol.99
, pp. 1692
-
-
Gutman, I.1
Milun, M.2
Trinajstić, N.3
-
24
-
-
34547498726
-
-
Note that in all the cases considered in this paper, the unnormalized indices IG and IB assume positive values and produce real-valued ING and INB
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NB.
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25
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34547551894
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All calculations were carried out with the Gaussian 03 suite of programs (ref 28). In all cases, core orbitais were frozen at the correlated levels of theory.
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All calculations were carried out with the Gaussian 03 suite of programs (ref 28). In all cases, core orbitais were frozen at the correlated levels of theory.
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-
-
-
26
-
-
34547511154
-
-
Programs PROAIM and ESI-3D (refs 29 and 30, respectively) have been employed in the integrations over atomic domains and calculations of aromaticity indices, respectively.
-
Programs PROAIM and ESI-3D (refs 29 and 30, respectively) have been employed in the integrations over atomic domains and calculations of aromaticity indices, respectively.
-
-
-
-
27
-
-
34250372549
-
-
Feixas, F.; Matito, E.; Poater, J.; Solà, M. J. Phys. Chem. A. 2007, 111, 4513.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 4513
-
-
Feixas, F.1
Matito, E.2
Poater, J.3
Solà, M.4
-
28
-
-
34547546988
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, 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, Katao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyeve, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortia, 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, Keit
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.; Katao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyeve, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortia, 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.; Keit. Gaussian 03; Gaussian, Inc.: Pittsburgh, PA, 2003.
-
-
-
-
29
-
-
84986513726
-
-
Biegler-Konig, F.; Bader, R.; Tang, T.-H. J. Comp. Chem. 1982, 3, 317.
-
(1982)
J. Comp. Chem
, vol.3
, pp. 317
-
-
Biegler-Konig, F.1
Bader, R.2
Tang, T.-H.3
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