Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

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• 作者：Alexander V. Belyakov^a ; ^{belyakov@lti-gti.ru} ; Kirill O. Nikolaenko^a ; Pavel B. Davidovich^a ; Anatolii D. Ivanov^a ; Alexander V. Garabadzhiu^a ; Anatolii N. Rykov^b ; Igor F. Shishkov^b
• 关键词：Indole-2 ; 3-dione ; Isatin ; Molecular structure ; Gas-phase electron diffraction ; Aromaticity ; Induced current density ; NBO ; NICS ; HOMA ; ACID ; ICSS
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：1132
• 期：Complete
• 页码：44-49
• 全文大小：1621 K
• 卷排序：1132

文摘

Molecular structure of isatin was determined for the first time by gas-phase electron diffraction. Peculiar features of molecular structure were rationalized by NBO analysis. Different aromaticity descriptors of benzene moiety of isatin were calculated by theoretical methods.