Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method

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• 作者：M. Raja^a ; R. Raj Muhamed^a ; S. Muthu^b ; ^{mutgee@gmail.com} ; M. Suresh^c ; K. Muthu^d
• 关键词：DFT ; Band gap ; NLO ; Fukui function ; Antimicrobial ; Molecular docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：374-384
• 全文大小：2182 K
• 卷排序：1130

文摘

Spectral analysis of (E)-1-(3-bromobenzylidene)semicarbazide were investigated. The complete vibrational assignments with PED carried out. NLO behaviors and Fukui function were computed. Thermodynamical properties were analyzed at various temperatures. The antimicrobial and molecular docking studies have been discussed.