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Theoretical Study on the Ethynethiol and Ethynedithiol Molecules | ||
| Iraqi National Journal Of Chemistry | ||
| Article 1, Volume 0, Issue 33, 2014, Pages 60-64 | ||
| Authors | ||
| A. M. Bashi; S.M. Haddawi; J.H. Ali | ||
| Abstract | ||
| Abstract The equilibrium geometries , heat of formations, dipole moments , ionization energies, HOMO- LUMO orbital energies, charge and electron densities , and the ir spectra for ethynethiol and ethynedithiol molecules were evaluated theoretically .The calculation method was based on the semi-empirical MINDO/3-FORCES MO method. In comparison with ethynethiol , the second molecule has the lower values for both frequency and ir intensity values of the fundamental vibration localized at the CC bond and , also, it has the higher value for the frequency of the other fundamental concentrated at the CS bond. This effect may be due to the resonance effect caused by the S atom | ||
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