A Theoretical Study of Anion and Cation Radicals of Ethynethiol and Ethynedithiol

Abstract

The equilibrium geometries , heat of formations, dipole moments , ionization energies,
HOMO- LUMO orbital energies, charge and electron densities , and the spin densities for
radical anions and cations of the ethynethiol and ethynedithiol molecules were evaluated
theoretically .The calculation method was the semi-empirical MINDO/3-FORCES MO
method. It was found that the anion of the ethynedithiol molecule is the more stable than the
corresponding neutral one in opposite to the situation of the other molecule. Also , it is
difficult to oxidize both of molecules but the ethynedithiol molecule is the easier one