An ab initio molecular orbital analysis of phosphorothioate mono-anion.

Abstract

Ab initio calculations at the STO-3G level show that the energy of the highest occupied molecular orbital (HOMO) of the di-protonated phosphorothioate mono-anion is 0.0421 a.u. higher than that of the HOMO of the corresponding phosphate mono-anion. The electron density in the phosphorothioate HOMO is highly focused on the sulfur atom. The results of this ab… (More)

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