Tautomeric and conformational properties of benzoylacetone, CH _3-C(O)-CH _2-C(O)-C _6H _5: Gas-Phase electron diffraction and quantum chemical study

Belova N.V.; Girichev G.V.; Oberhammer H.; Hoang T.N.; Shlykov S.A.

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Tautomeric and conformational properties of benzoylacetone, CH _3-C(O)-CH _2-C(O)-C _6H _5: Gas-Phase electron diffraction and quantum chemical study

机译：苯甲酰丙酮，CH _3-C（O）-CH _2-C（O）-C _6H _5的互变异构和构象性质：气相电子衍射和量子化学研究

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Tautomeric and structural properties of benzoylacetone, CH _3-C(O)-CH -2-C(O)-C _6H -5, 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.

机译：通过气相电子衍射（GED）和量子化学计算（B3LYP和MP2近似）研究了苯甲酰丙酮的互变异构和结构性质CH _3-C（O）-CH -2-C（O）-C _6H -5设置为aug-cc-pVTZ）。对GED强度的分析导致在331（5）K处存在100％的烯醇互变异构体。GED和量子化学结果均证实存在大约相等量的两种可能的烯醇构象异构体。在两个构象异构体中，烯醇环均具有C s对称性和强烈的不对称氢键。通过B3LYP / cc-pVTZ方法非常精确地再现了实验几何参数。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第13期|共8页
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Belova N.V.; Girichev G.V.; Oberhammer H.; Hoang T.N.; Shlykov S.A.;
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机译：苯甲酰丙酮，CH _3-C（O）-CH _2-C（O）-C _6H _5的互变异构和构象性质：气相电子衍射和量子化学研究
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Tautomeric and conformational properties of benzoylacetone, CH _3-C(O)-CH _2-C(O)-C _6H _5: Gas-Phase electron diffraction and quantum chemical study

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