Abstract
Quantum chemical calculations carried out in D95++(d,p) basis set at B3LYP level of density functional theory were obtained for methyl vinyl ether and methyl vinyl sulfide to compare the electronic structure of heteroatom lone pairs. The molecules were observed in the framework of Bader's theory ‘Atoms in Molecules’. Essential differences in electronic structure of oxygen and sulfur atoms are observed. An asymmetry of sulfur atom is supposed.
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