Graphical Linking of MO Multicenter Bond Index and VB Structures. II- 5-c Rings and 6-c Heterocyclic Rings |
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| Authors: | Carlos Guido Bollini Mario Giambiagi Myriam Segre de Giambiagi Aloysio Paiva de Figueiredo |
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| Institution: | (1) Facultad de Ciencias Exactas, Universidad de La Plata, Depto. De Física, C. C. 67 La Plata, Argentina;(2) Comisión de Investigaciones de la Pcia, De Buenos Aires, La Plata, Argentina;(3) Centro Brasileiro de Pesquisas Físicas, Rua Dr. Xavier Sigaud 150, 22290-180 Rio de Janeiro, RJ, Brasil |
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| Abstract: | Through the graphical method proposed, it is possible to create a link between an MO multicenter bond index and VB structures. The value of the index depends on the order of the atoms involved, if there are more than three. For 5-c rings, three basic structures are required; the eventually different values are 12. Unlike the 6-c case, it may happen that different pairs of basic structures are used to build the same polygon. For the 6-c rings, including heteroatoms, the original degeneracy of benzene splits, leading eventually to 60 different Iring values. |
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| Keywords: | MO multicenter bond index VB structures 5-c rings 6-c heterocyclic rings |
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