Infrared spectral evidence and DFT calculations of hydrogen-bonding and molecular structures of acetogenins

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• 作者：Sabrina Afonso^a ; Fabiano B. Silva^a ; Arnaldo F. Silva^b ; Ieda S. Scarminio^a ; ^ieda@uel.br ; Roy E. Bruns^b ; ^{bruns@iqm.unicamp.br}
• 关键词：Acetogenins ; Hydrogen bonding ; Infrared intensities ; Chemometrics ; B3LYP density functional calculation
• 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：174-180
• 全文大小：1228 K
• 卷排序：1130

文摘

Hydrogen bonding intensities are ten times higher in adjacent two ring acetogenins than single ring compounds. Hydrogen bonding results in very different carbon chain backbone structures. B3LYP density functional calculations of representative acetogenin electronic structures. Infrared OH stretching intensities of acetogenin extracts exhibit seasonal and light-access variations. These structural changes owing to H-bonding seem to be correlated with antitumor activities.