An analysis of the through-bond interaction using the localized molecular orbitals with ab initio calculations—I
1981; Elsevier BV; Volume: 37; Issue: 11 Linguagem: Inglês
10.1016/s0040-4020(01)97978-5
ISSN1464-5416
Autores Tópico(s)Porphyrin and Phthalocyanine Chemistry
ResumoAb initio SCF MO calculations using STO-3G basis set were performed on the cis- and trans- hydrazines. The cannonical MOs obtained by these calculations were then transformed into the localized MOs. With the use of the localized MOs thus obtained, the variation in the lone-pair orbital energies of the molecules were pursued in the light of the through-space and/or the through-bond interactions between the specified localized MOs. As a result of this analysis, it was found that ; (a) the effect of the inner shell orbitais, l s electrons of N atoms, is not negligibly small, (b) the effect of the through-bond interaction is not so larger than the through-space interaction, and (c) the large contribution of the through-space interaction is caused from the indirect as well as direct interactions between two lone-pairs.
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