Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics

Journal of Molecular Modeling
Tayyaba IftikharMuhammad Shoaib

Abstract

Herein theoretical study, we designed sixteen conjugated arylated α, β unsaturated carbonyl thiophene based compounds by using density functional theory (DFT) and time-dependent (TD) density functional theory at modified Perdue Wang density functional MPW1PW91 functional with 6-31G (d, p) basis set. Ground and excited state geometries, electronic and photophysical characteristics of designed molecules are evaluated by assuming the electron-donating and electron-withdrawing effects of the substituents that are attached to these newly designed molecules. Furthermore, calculation of vibrational spectra, time-dependent effect, isotopic substitution effect and force constant along with thermodynamic quantities are also carried out by using MOPAC (Molecular Orbital Package) with strong implementation of semi empirical Hamiltonians. The results reveal that our designed molecules can be a good candidates for electroluminescent and optoelectronic devices for further fabrication of solar cell devices.

References

Nov 1, 1986·Proceedings of the National Academy of Sciences of the United States of America·R G Pearson
May 29, 2007·The Journal of Physical Chemistry. a·María Victoria RouxManuel A V Ribeiro da Silva
Oct 9, 2007·The Journal of Physical Chemistry. a·María Victoria RouxManuel A V Ribeiro da Silva
Jul 24, 2008·Chemical Society Reviews·Vivek Polshettiwar, Rajender S Varma
Nov 18, 2015·Journal of Chemical Theory and Computation·Francesco Muniz-MirandaVincenzo Barone

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