Abstract
The gas-phase structures of 4-methyl-1-pentyne have been characterized by microwave spectroscopy, supplemented by ab initio calculations. C s and C 1 conformers are identified and assigned. These structures exhibit approximately equal energies, although the C 1 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.
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