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33751579925
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c) M. Mitoraj, H. Zhu, A. Michalak, T. Ziegler, J. Org. Chem. 2006, 71, 9208.
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Mitoraj, M.1
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Ziegler, T.4
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4
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15044357417
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See also:; d
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See also:; d) A. Kovács, C. Esterhuysen, G. Frenking, Chem. Eur. J. 2005, 11, 1813;
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Chem. Eur. J
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Kovács, A.1
Esterhuysen, C.2
Frenking, G.3
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6
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33846989665
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f) G. Frenking, C. Esterhuysen, A. Kovacs, Chem. Eur. J. 2006, 12, 7573.
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Chem. Eur. J
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Frenking, G.1
Esterhuysen, C.2
Kovacs, A.3
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8
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0029271229
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T. M. Krygowski, A. Ciesielski, C. W. Bird, A. Kotschy, J. Chem. Inf. Comput. Sci. 1995, 35, 203.
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J. Chem. Inf. Comput. Sci
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Krygowski, T.M.1
Ciesielski, A.2
Bird, C.W.3
Kotschy, A.4
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11
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-
27344442748
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See, for example
-
See, for example: S. Shaik, D. Danovich, B. Silvi, D. L. Lauvergnat, P. C. Hiberty, Chem. Eur. J. 2005, 111, 6358.
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(2005)
Chem. Eur. J
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Shaik, S.1
Danovich, D.2
Silvi, B.3
Lauvergnat, D.L.4
Hiberty, P.C.5
-
14
-
-
36849037245
-
-
Gaussian 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. N
-
Gaussian 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc.; Wallingford CT, 2004.
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-
-
-
15
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-
0011083499
-
-
Gaussian NBO (Natural Bond Orbitals) Version 3.1 was used. See A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899 and references cited therein
-
Gaussian NBO (Natural Bond Orbitals) Version 3.1 was used. See A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899 and references cited therein.
-
-
-
-
16
-
-
0012154673
-
-
L. A. Curtiss, K. Raghavachari, P. C. Redfem, V. Rassolov, J. A. Pople, J. Chem. Phys. 1998, 109, 7764.
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(1998)
J. Chem. Phys
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, pp. 7764
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfem, P.C.3
Rassolov, V.4
Pople, J.A.5
-
17
-
-
36849014655
-
-
NBO charges, although different from Mulliken charges show the same trend. Thus, for the optimized propene, the 75 and 90 degrees bent propenes the charges of the CH2, CH and CH3 moieties are: -0.01797, 0.01238, 0.0056; -0.004535, 0.05528, 0.00992; -0.00065, 0.1559, 0.15656
-
3 moieties are: -0.01797, +0.01238, +0.0056; -0.004535, +0.05528, -0.00992; -0.00065, -0.1559, +0.15656.
-
-
-
-
18
-
-
34250893847
-
-
Fluorine-containing compounds have been shown to be problematic for calculations (see, for example, H. Wei, D. A. Hrovat, W. R. Dolbier, B. E. Smart Jr, W. T. Borden, Angew. Chem. Int. Ed. 2007, 46, 2666 and references cited therein). Therefore, if fluorine containing compounds are well handled within a given approach it proves this approach to be more general.
-
Fluorine-containing compounds have been shown to be problematic for calculations (see, for example, H. Wei, D. A. Hrovat, W. R. Dolbier, B. E. Smart Jr, W. T. Borden, Angew. Chem. Int. Ed. 2007, 46, 2666 and references cited therein). Therefore, if fluorine containing compounds are well handled within a given approach it proves this approach to be more general.
-
-
-
-
19
-
-
32144434172
-
-
Usually NICS is used in conjugated cyclic systems. However, NICS scan (A. Stanger, J. Org. Chem. 2006, 71, 883) that measures ring currents can be used for observing these differences.
-
Usually NICS is used in conjugated cyclic systems. However, NICS scan (A. Stanger, J. Org. Chem. 2006, 71, 883) that measures ring currents can be used for observing these differences.
-
-
-
-
20
-
-
36849047652
-
-
Reported are the average values ± σ
-
Reported are the average values ± σ.
-
-
-
-
21
-
-
36849029665
-
-
CPU time on a PC with Windows XP™ as operating system, using the Windows version of G03 and a starting geometry of Gauss View was 76 and 24 seconds for 36 and 37, respectively, for geometry optimization and NBO analysis.
-
CPU time on a PC with Windows XP™ as operating system, using the Windows version of G03 and a starting geometry of Gauss View was 76 and 24 seconds for 36 and 37, respectively, for geometry optimization and NBO analysis.
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-
-
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22
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0001586585
-
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a) L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, J. A. Pople, J. Chem. Phys. 1999, 110, 4703;
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(1999)
J. Chem. Phys
, vol.110
, pp. 4703
-
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Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Rassolov, V.4
Pople, J.A.5
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23
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0000543185
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b) A. G. Baboul, L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. Chem. Phys. 1999, 110, 7650.
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(1999)
J. Chem. Phys
, vol.110
, pp. 7650
-
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Baboul, A.G.1
Curtiss, L.A.2
Redfern, P.C.3
Raghavachari, K.4
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