Computational and experimental approaches to the molecular structure of the HCl adduct of Me₃PO

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• 作者：Andreas Orthaber ; Ferdin ; Belaj ; Rudolf Pietschnig
• 关键词：Phosphorus ; Donor– ; acceptor systems ; Hydrogen bonds ; Ion pairs ; Solvent effects ; Ab initio calculations ; X-ray diffraction
• 刊名：Comptes Rendus Chimie
• 出版年：2010
• 出版时间：August-September 2010
• 年：2010
• 卷：13
• 期：8-9
• 页码：923-928
• 全文大小：435 K

文摘

The reaction of anhydrous HCl_(g) with trimethyl phosphane oxide yields trimethylhydroxy phosphonium chloride. A crystal structure analysis showed that the prevalent mesomeric structure in the solid state is the phosphonium chloride ion pair. Ab initio calculations in the gas phase cannot reproduce these findings, whereas higher correlated methods (CISD) and solvation models predict the experimental structure correctly.