Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone

Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone

The study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combination. The bond angles and bond lengths are appraised in depth...

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Bibliographic Details
Main Authors: S. Mallika, B. Revathi, V. Balachandran, Natarajan Elangovan, Ling Shing Wong, Saminathan Kayarohanam, Natarajan Arumugam, Sinouvassane Djearamane
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Journal of King Saud University: Science
Subjects:
Vibrational assignments
Drug-likeness
NCI
Molecular docking, 2′,4′-dichloroacetophenone
Online Access:http://www.sciencedirect.com/science/article/pii/S1018364724004865
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