Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and Molecular docking

• Published in: Chemical Data Collections Vol. 31; p. 100625
• Main Authors: Kumar, Veena S., Mary, Y. Sheena, Mary, Y. Shyma, Serdaroğlu, Goncagül, Rad, Ali Shokuhi, Roxy, M.S., Manjula, P.S., Sarojini, B.K.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2021
• Subjects: DFT; Docking; NLO; Triazole: NBO; NLO; Docking; DFT; Triazole: NBO
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2020.100625

•IR and Raman spectral analysis.•Nucleophilic and electrophilic sites are identified.•Halogen effects in NLO properties.•QTAIM analysis for bonding information. 4-[(E)-(4-Hydroxybenzylidene)amino]-3-(4-chlorobenzyl)-1H-1,2,4-triazole-5(4H) -thione (HTH) and 4-[(E)-(4-Hydroxybenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (HAC) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. QTAIM study has also been performed to investigate the nature and strength of hydrogen bonding interactions. Halogen substitution on the phenyl ring at different position's are studied. Accordingly global and local chemical reactivity descriptors were investigated. Docking predicts inhibitory activity against tuberculosis and prediction of new anti-TB drug possibility. [Display omitted]