Microwave studies of 4-methyl-1-pentyne

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• 作者：Geoffrey B. Churchill ; Rebecca L. Milot ; Robert K. Bohn
• 关键词：Microwave spectroscopy ; Conformational analysis ; Molecular structure ; CH/π ; interaction ; 4-Methyl-1-pentyne ; Theoretical calculations
• 刊名：Journal of Molecular Structure
• 出版年：2007
• 出版时间：30 June 2007
• 年：2007
• 卷：837
• 期：1-3
• 页码：86-91
• 全文大小：172 K

文摘

The gas-phase structures of 4-methyl-1-pentyne have been characterized by microwave spectroscopy, supplemented by ab initio calculations. C_s and C₁ conformers are identified and assigned. These structures exhibit approximately equal energies, although the C₁ is twice as abundant by virtue of degenerate forms. Both conformers display evidence of stabilizing γ-CH/π interactions. Computationally, this stability is only seen if electron correlation is explicitly included in the model. A small energetic benefit is calculated for the interaction of a second γ-hydrogen atom with one triple bond.