Abstract
Abstract The electronic structure and the electronic transition of thiothiophthene(I) and 2,5-dimethyl-dithiofurophthene(II) are calculated by the semi-empirical ASMO SCF method. The EAB value, used instead of the bond order of the S···S bond of Compound I, and those of the S···S bond and the S···O interaction of Compound II are found to be −6.125 eV, −12.957 eV, and −0.740 eV respectively. These EAB values are compared with that of the previously-obtained transannular interaction and the hydrogen bond of water dimers calculated by the same method. The properties of the electronic transition of these compounds are discussed. No separability of the π–π*(B2)-type and σ-σ*(B2)-type transitions of the Compound I is indicated. The orbital energy of the highest occupied MO of the Compound I is remarkably high, which corresponds well with the very small Ip value.
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