Structure and conformational behavior of N-phenylpiperidine studied by gas-phase electron diffraction and quantum chemical calculations

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• 作者：Sergey A. Shlykov^a ; ^{shlykov@isuct.ru} ; Tran D. Phien^a ; Yan Gao^b ; Peter M. Weber^b ; ^{peter_weber@brown.edu}
• 关键词：Phenylpiperidine ; Gas electron diffraction ; Quantum chemical calculations ; Hyperconjugation ; Conformational analysis ; Phenylheterocyclohexanes
• 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：3-10
• 全文大小：803 K
• 卷排序：1132

文摘

N-phenylpiperidine was studied by GED and quantum chemistry. In the gas phase the compound exist in equatorial and axial forms. The equatorial form is dominating, the ΔG° value is 0.7–1.4 kcal/mol. Orientation of the phenyl group is governed by hyperconjugation.