Research Article

Comparative Studies of Experimental and Simulated IR Spectra of Some Selected Flavonoid Compounds

Kishor Arora
Government Postgraduate College, India.
* Corresponding author
Anil Kumar Sharma
Govternment K.R.G. Postgraduate College, India.
Anu Parmar
Vikrant Institute of Technology and Management, India.
DOI icon 10.24018/ejchem.2022.3.3.113

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Submitted 2022-08-07
Published 2022-10-11

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Table of Contents

Article Main Content

Flavonoid compounds are a class of poly-phenolic secondary metabolites usually found in various plants. These compounds were of interest in the study of various workers in the past because of their utility as medicinal compounds. These compounds can be extracted from plants and workers have tried to synthesize them also. A lot of references related to the studies of these compounds are available in the literature to explore their structural and other related properties. This communication reports the studies on experimental and simulated IR spectra of some selected Flavonoid compounds based on quantum-chemical semi-empirical methods using different AM1 and PM3 approaches. Other related geometrical parameters obtained after optimizations are also reported. It has also been tried to study and include parameters related to the FMO approach theoretically for these compounds.

Keywords: HOMO-LUMO, Semi-Empirical Methods, Spectral Studies, Simulation of Spectra.

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