Molecular structure and conformational behavior of 1-methyl-1-phenylsilacyclohexane studied by gas electron diffraction, IR spectroscopy and quantum chemical calculations

详细信息    查看全文

• 作者：Tran Dinh Phien^a ; Sergey A. Shlykov^a ; ^{shlykov@isuct.ru} ; Bagrat A. Shainyan^b ; ^{bagrat@irioch.irk.ru}
• 关键词：1-Methyl-1-phenyl-silacyclohexane ; Molecular structure ; Conformational analysis ; Gas-phase electron diffraction ; Quantum chemical calculations ; IR spectroscopy
• 刊名：Tetrahedron
• 出版年：2017
• 出版时间：23 February 2017
• 年：2017
• 卷：73
• 期：8
• 页码：1127-1134
• 全文大小：1406 K
• 卷排序：73

文摘

1-Methyl-1-phenylsilacyclohexane was studied by GED and quantum chemistry. The value ΔG for Phax-twist ↔ Pheq-orth is 0.18–0.82 kcal/mol from DFT, MP2. The ratio PhaxMeeq:PheqMeax is 58(15):42(15)% from GED data. The rotation of the methyl group influences on orientation of the phenyl ring. IR spectra proves the existence of both conformers in the liquid phase.