A theoretical study of anion and cation radicals of ethynethiol and ethynedithiol

Abstract EN

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