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

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

Year:    2011

Author:    Leena Sinha, Amarendra Kumar, Vijay Narayan, Rajesh K. Srivastava, Onkar Prasad

Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 212–224

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.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

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

Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 212–224

Published online:    2011-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    13

Keywords:    Density functional theory frontier orbital energy gap first static hyperpolarizability.

Author Details

Leena Sinha

Amarendra Kumar

Vijay Narayan

Rajesh K. Srivastava

Onkar Prasad