Density functional theory calculations, vibrational spectral analysis and topological analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with docking studies

Density functional theory calculations, vibrational spectral analysis and topological analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with docking studies

A systematic spectroscopic investigationof 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropanewasperformed by utilizing Density functional theory approaches at B3LYP level usingGaussian 09 W software package. The FT-IR and FT-Raman techniques were utilized to assign the spectral properties of the...

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Bibliographic Details
Main Authors: D.P. Lydia Renj, R. Racil Jeya Geetha, A. Benifa, M. Amalanathan, M. Sony Michael Mary, Zoran Ratković, Jovana Muškinja, Jayasekar Micheal
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
DFT
HOMO-LUMO
ELF-LOL
Fukui
MEP
Docking studies
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022424000689

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http://www.sciencedirect.com/science/article/pii/S2667022424000689

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