Experimental approach, theoretical investigation and molecular docking of 2- chloro-5-fluoro phenol antibacterial compound

The molecular structural dimerization of biologically potent 2-chloro-5-fluoro phenol (2C5FP) is optimized. A combined experimental and theoretical characteristics of vibrational spectral determinations (NMR, FT-IR and Raman) on 2-chloro-5-fluoro phenol (2C5FP) were used at DFT-B3LYP/6–31++G (d,p) l...

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Principais autores:	V. Vidhya, A. Austine, M. Arivazhagan
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Elsevier 2020-11-01
coleção:	Heliyon
Assuntos:	DFT Dimer NLO Antibacterial activity Molecular docking Computational materials science
Acesso em linha:	http://www.sciencedirect.com/science/article/pii/S2405844020323070
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