DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

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• 作者：Ravindra Kumar Singhp>bp> ; Ashok Kumar Singhp>ap>p> ; p>p>singhaks3@rediffmail.comp>
• 关键词：2 ; 4-DNP hydrazone ; TD-DFT ; HOMO-LUMO ; NLO ; Docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 February 2017
• 年：2017
• 卷：1129
• 期：Complete
• 页码：128-141
• 全文大小：2461 K
• 卷排序：1129

文摘

Experimental spectroscopic results are in good agreement with theoretical calculations. AIM calculations, shows the presence of four weak intramolecular hydrogen bonds. Global electrophilicity index (ω) of 7.986 eV shows molecule to be a strong electrophile. First static hyperpolarizability (β0) of 189.09 × 10−30 esu indicates excellent NLO response. Molecular docking results suggests title molecule to be a potential kinase inhibitor.