Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations

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• 作者：Shargina Beegum^a ; Y. Sheena Mary^a ; ^{sypanicker@rediffmail.com} ; Hema Tresa Varghese^a ; C. Yohannan Panicker^a ; Stevan Armaković^b ; Sanja J. Armaković^c ; Jan Zitko^d ; Martin Dolezal^d ; C. Van Alsenoy^e
• 关键词：DFT ; Carbomaxide ; ALIE ; RDF ; BDE ; Docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：1-15
• 全文大小：1808 K
• 卷排序：1131

文摘

IR, Raman, spectral analysis were reported. The hyperpolarizability values give the NLO properties. BDEs are calculated to investigate autoxidation and degradation properties. The interaction of the investigated molecule with solvent is obtained. The compounds were potential inhibitor of ACP reductase.