Tautomeric and conformational properties of dipivaloylmethane

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• 作者：Natalya V. Belova^a ; ^{belova@isuct.ru} ; Nguen Hoang Trang^a ; ^c ; Heinz Oberhammer^b ; Georgiy V. Girichev^a
• 关键词：Dipivaloylmethane ; Gas phase structure ; Tautomeric and conformational properties ; Gas electron diffraction ; Quantum chemical calculations
• 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：63-69
• 全文大小：737 K
• 卷排序：1132

文摘

The tautomeric and structural properties of dipivaloylmethane was studied by means of GED and quantum chemical calculations. Only the enol tautomer (100(5)%) is present in the gas phase at 296(3)K. The enol ring possesses CS symmetry with a strongly asymmetric hydrogen bond. Theoretical data result in the existence of two enol forms, which differ only by the orientation of one tert-butyl. According to GED refinement both tert-butyl groups in the enol are rotated relative to their positions in QC structures.