Tautomeric and Conformational Properties of Benzoylacetone, CH3鈥揅(O)鈥揅H2鈥揅(O)鈥揅6H5: Gas-Phase Electron Diffraction and Quantum Chemical Study

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• 作者：Natalya V. Belova ; Georgiy V. Girichev ; Heinz Oberhammer ; Trang Nguen Hoang ; Sergey A. Shlykov
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：April 5, 2012
• 年：2012
• 卷：116
• 期：13
• 页码：3428-3435
• 全文大小：307K
• 年卷期：v.116,no.13(April 5, 2012)
• ISSN：1520-5215

文摘

Tautomeric and structural properties of benzoylacetone, CH₃鈥揅(O)鈥揅H₂鈥揅(O)鈥揅₆H₅, have been studied by gas-phase electron diffraction (GED) and quantum chemical calculations (B3LYP and MP2 approximation with different basis sets up to aug-cc-pVTZ). Analysis of GED intensities resulted in the presence of 100% enol tautomer at 331(5) K. The existence of two possible enol conformers in about equal amounts is confirmed by both GED and quantum chemical results. In both conformers the enol ring possesses C_s symmetry with a strongly asymmetric hydrogen bond. The experimental geometric parameters are reproduced very closely by the B3LYP/cc-pVTZ method.