Abstract

In this article, the molecular dynamics of the organic semi-conductor material 2-hydroxyanthracene in gas phase and in ethanol is examined using ab initio Quantum Chemical calculations at the Restricted-HartreeFock (RHF) level of theory by employing 6-31G basis set and Density Functional Theory (DFT) using the same basis set for inclusion of electron correlation. The molecular structure, dipole moment, quadrupole moment, charge transfer, polarizability, energy and vibrational frequencies with Infrared (IR) and Raman intensities have been studied. The change in polarizability tensors is found to be more pronounced in solution than in the gas phase.

Keywords: Electronic structure, organic semi-conductor, gas phase, ethanol