Molecular Structure, Mesp, Homo-lumo and Vibrational Analysis of Β-asarone Using Density Functional Theory

Content Provider	Semantic Scholar
Author	Joshi, Bhawani Datt Chaudhary, Paras Nath
Copyright Year	2013
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 (integralequation formalism polarizable continuum model; IEF-PCM) using TD-DFT/6-31G basis set.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://ku.edu.np/kuset/vol9_no2/1_Bhawani_Datt_Joshi.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article