A computational study of azaphospholes: anions and neutral tautomers

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• 作者：Ibon Alkorta ; José Elguero
• 关键词：Azaphospholes ; Aromaticity ; GIAO ; NICS ; Tautomerism ; Empirical models
• 刊名：Structural Chemistry
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：27
• 期：5
• 页码：1531-1542
• 全文大小：1,094 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001
• 卷排序：27

文摘

One hundred and eleven azaphospholes (31 anions and 80 neutral compounds) have been studied theoretically at the B3LYP/6-311++G(d,p) level. Among the analyzed properties, there are the geometries, mainly the non-planarity of the PH tautomers, the isomerism of the anions, the NH/PH tautomerism of neutral compounds, the chemical shifts and spin–spin coupling constants. The aromaticity has been assessed through Schleyer’s NICS values, preferably NICS(1). Finally, we have compared our calculations with previous ones as well as with the available experimental data for the calculated compounds and for related ones.