A semi-empirical study on the theoretical vibrational spectra and physical properties of polyselenophene

Abstract EN

This study concentrates on the important conducting polymer, polyselenophene.

Detailed atomistic molecular models have been developed with the help of semi-empirical quantum mechanical calculations.

The vibration spectra of selenophene monomers and oligomers from n = 3, where n is the number of structural repeat units used, have been computed using the semi-empirical PM3 method.

The trends in the computed harmonic force fields, vibration frequencies and intensities are monitored as a function of the chain length.

Also the examination of the heat of formation of these two degenerate forms (quinonoid and benzenoid) has been conducted with respect to increases in the number of rings.