Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory

Authors

  • Leena Sinha Department of Physics, University of Lucknow, Lucknow, Pin Code - 226007, India
  • Amarendra Kumar Physics Department, University of Lucknow, Lucknow 226007, India
  • Vijay Narayan Physics Department, University of Lucknow, Lucknow 226007, India
  • Rajesh K. Srivastava Physics Department, University of Lucknow, Lucknow 226007, India
  • Onkar Prasad Department of Physics, University of Lucknow, Lucknow, Pin Code - 226007, India

DOI:

https://doi.org/10.4208/jams.012111.022311a

Keywords:

Density functional theory, frontier orbital energy gap, first static hyperpolarizability.

Abstract

The molecular properties and harmonic wavenumbers of 3-(2-methoxyphenoxy) propane-1,2-diol have been calculated using ab initio and density functional theory. The polarizability and first static hyperpolarizability of the title molecule have been calculated at different basis sets. In general a good agreement between experimental and calculated normal modes has been observed. The frontier orbital and molecular electrostatic potential surface study has also been employed to understand the active sites of 3-(2-methoxyphenoxy) propane-1,2-diol.

Downloads

Published

2011-02-01

Issue

Vol. 2 No. 3 (2011)

Section

Articles