Study of hydrogen-bonding, vibrational dynamics and structure-activity relationship of genistein using spectroscopic techniques coupled with DFT

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• 作者：Harshita Singh^a ; Swapnil Singh^a ; Anubha Srivastava^a ; Poonam Tandon^a ; ^{poonam_tandon@yahoo.co.uk} ; ^{poonam_tandon@hotmail.com} ; Purnima Bharti^a ; Sudhir Kumar^b ; Kapil Dev^b ; Rakesh Maurya^b
• 关键词：Genistein ; Vibrational spectroscopy ; UV&ndash ; Visible ; NBO ; 1H and 13C NMR ; AIM
• 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：929-939
• 全文大小：2199 K
• 卷排序：1130

文摘

Intra/intermolecular H-bonding is investigated in genistein and confirmed experimentally as well supported theoretically. The two models A1 and A2 are proposed for the dimers of genistein after the detailed conformational study. Band gap was found to be 4.05 eV and matches well with calculated values (4.29 eV). Major electrophilic centre was found to be oxygen atom O27, O28, and O29.