Molecular Structure, MESP, HOMO-LUMO, and Vibrational Analysis of β-Asarone Using Density Functional Theory

Authors

  • Bhawani Datt Joshi Department of Physics, Siddhanath Sc. Campus, Mahendranager, Tribhuvan University, Nepal
  • Paras Nath Chaudhary Department of Chemistry, Siddhanath Sc. Campus, Mahendranager, Tribhuvan University, Nepal

DOI:

https://doi.org/10.3126/kuset.v9i2.63714

Keywords:

β-asarone, Vibrational spectroscopy, DFT, MESP, HOMO-LUMO

Abstract

Medicinal Plants have always had an important place in the therapeutic armoury of mankind. β-Asarone mainly found in Acorus calamus L., Araceae, is one of the main bioactive constituents of its essential oil. In this communication, we have presented the geometry optimization, molecular electrostatic potential surface, frontier orbital energy gap and vibrational wavenumbers of β-asarone using density functional theory (DFT/B3LYP) method employing 6-311G(d,p) basis set. A complete vibrational assignment has been done on the basis of an isolated molecule. The electronic transition has been calculated in the gas phase as well as in solvent environment (integral- equation formalism polarizable continuum model; IEF-PCM) using TD-DFT/6-31G basis set.

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Published

2013-12-30

How to Cite

Joshi, B. D., & Chaudhary, P. N. (2013). Molecular Structure, MESP, HOMO-LUMO, and Vibrational Analysis of β-Asarone Using Density Functional Theory. Kathmandu University Journal of Science, Engineering and Technology, 9(2), 1–14. https://doi.org/10.3126/kuset.v9i2.63714

Issue

Vol. 9 No. 2 (2013)

Section

Original Research Articles

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