Spectral (vibrational, fluorescence), electronic features and molecular docking studies of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1,2,4] triazole using experimental and DFT methods

Spectral (vibrational, fluorescence), electronic features and molecular docking studies of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1,2,4] triazole using experimental and DFT methods

This study examine the experimental and computational properties of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1,2,4] triazole (CBT) based on the density functional theory (DFT). All the computational calculations for the investigated structure were carried out at the theoretical le...

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Bibliographic Details
Main Authors: Seema S. Khemalapure, Sudhir M. Hiremath, Mahanthesh M. Basanagouda, Shivaraj B. Radder, Varsha V. Koppal, S. Christopher Jeyaseelan, Veerabhadrayya S. Negalurmath
Format: Article
Language:English
Published: Elsevier 2023-06-01
Series:Chemical Physics Impact
Subjects:
CBT
DFT
COX-2
FMO
MEP
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423000580

Internet

http://www.sciencedirect.com/science/article/pii/S2667022423000580

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