Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundament...

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Bibliographic Details
Main Authors: M. Habib Rahuman, S. Muthu, B.R. Raajaraman, M. Raja, H. Umamahesvari
Format: Article
Language:English
Published: Elsevier 2020-09-01
Series:Heliyon
Subjects:
Analytical chemistry
Organic chemistry
Theoretical chemistry
DFT
NBO
MEP
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844020318193

Internet

http://www.sciencedirect.com/science/article/pii/S2405844020318193

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