DFT and Experimental Study of Electronic, Absorption and FT-IR Spectral Properties of Cu(II) Complex of Pyridine-Amide Ligand with Appended Ether Functionality-Reference-Cited by-同舟云学术

DFT and Experimental Study of Electronic, Absorption and FT-IR Spectral Properties of Cu(II) Complex of Pyridine-Amide Ligand with Appended Ether Functionality

Published:2022-12-27 Issue:1 Volume:35 Page:109-113
ISSN:0975-427X
Container-title:Asian Journal of Chemistry
language:en
Short-container-title:Asian J. Chem.

Author:

Shrivastava K.¹,Das D.²,Kumari B.³,Das P.P.¹^ORCID

Affiliation:

1. Department of Chemistry, Magadh University, Bodh-Gaya, Gaya-824234, India

2. Department of Chemistry, School of Basic and Applied Sciences, Adamas University, Kolkata-700126, India

3. Department of Chemistry, G.B.M. College, Gaya-823001, India

Abstract

The electronic structure, TD-DFT and FT-IR vibrational frequencies of copper(II) complex viz. [Cu(II)L2], L = deprotonated form of N-(2-methoxyphenyl)benzamide] were investigated by DFT calculation and experimental studies. The optimized structure reveals distortion in the octahedral geometry of the complex. The magnetic orbitals, spin-density plot and orbitals involved in calculated electronic transitions from TD-DFT were all identified. Theoretical and experimental data were in comparable agreement.

Publisher

Asian Journal of Chemistry

Subject

General Chemistry

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