Graphical linking of a MO multicenter bond index to VB structures

作者: Carlos Guido Bollini , Mario Giambiagi , Myriam Segre de Giambiagi , Aloysio Paiva de Figueiredo

DOI: 10.1023/A:1018844410832

关键词: Bond market indexThermodynamicsChemistryOrder (group theory)

摘要: The multicenter bond index proposed within the MO framework depends on order of centers for which it is calculated, outside from 3-c case. For 6-c case, eventually different values are 60. A graphical approach links to VB structures. Benzene, chosen as our paradigm illustrates proposition.

参考文章(14)
G. W. Wheland, Modified Valence‐Bond Treatment of Unsaturated and Aromatic Compounds The Journal of Chemical Physics. ,vol. 23, pp. 79- 83 ,(1955) , 10.1063/1.1740567
Mario Giambiagi, Myriam Segre de Giambiagi, Cassia D. dos Santos Silva, Aloysio Paiva de Figueiredo, Multicenter bond indices as a measure of aromaticity Physical Chemistry Chemical Physics. ,vol. 2, pp. 3381- 3392 ,(2000) , 10.1039/B002009P
A.B. Sannigrahi, T. Kar, Three-center bond index Chemical Physics Letters. ,vol. 173, pp. 569- 572 ,(1990) , 10.1016/0009-2614(90)87254-O
George Willard Wheland, A. S. Friedman, Resonance in Organic Chemistry Physics Today. ,vol. 9, pp. 29- 29 ,(1956) , 10.1063/1.3060033
James J. P. Stewart, MOPAC: A semiempirical molecular orbital program Journal of Computer-aided Molecular Design. ,vol. 4, pp. 1- 103 ,(1990) , 10.1007/BF00128336
Myriam Segre de Giambiagi, Mario Giambiagi, Marcelo de Souza Fortes, MULTICENTER BONDS, BOND VALENCE AND BOND CHARGE APPORTIONMENT Journal of Molecular Structure-theochem. ,vol. 391, pp. 141- 150 ,(1997) , 10.1016/S0166-1280(96)04815-4
Mario Giambiagi, Myriam S de Giambiagi, Kleber C Mundim, None, Definition of a Multicenter Bond Index Structural Chemistry. ,vol. 1, pp. 423- 427 ,(1990) , 10.1007/BF00671228
Robert Ponec, Roberto C. Bochicchio, Nonlinear population analysis from geminal expansion of pair densities International Journal of Quantum Chemistry. ,vol. 54, pp. 99- 105 ,(1995) , 10.1002/QUA.560540205
Terumasa Yamasaki, William A. Goddard, Correlation Analysis of Chemical Bonds Journal of Physical Chemistry A. ,vol. 102, pp. 2919- 2933 ,(1998) , 10.1021/JP973195E