The conformational behavior and structure of monosubstituted 1,3,5-trisilacyclohexanes-Part III: 1-Methyl-1,3,5-trisilacyclohexane

被引：0

作者：

Kuzmina, Liubov E. ^{[1
]}

Shlykov, Sergey A. ^{[1
]}

Arnason, Ingvar ^{[2
,3
]}

Jonsdottir, Nanna R. ^{[2
]}

机构：

[1] Ivanovo State Univ Chem & Technol, Ivanovo, Russia

[2] Univ Iceland, Sci Inst, Reykjavik, Iceland

[3] Univ Iceland, Sci Inst, Dunhaga 3, IS-107 Reykjavik, Iceland

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2023年 / 36卷 / 08期

基金：

俄罗斯科学基金会; 俄罗斯基础研究基金会;

关键词：

1-methyl-1; 3; 5-trisilacyclohexane; combined gas-phase electron diffraction; mass spectrometry; low-temperature Raman spectroscopy; molecular structure; quantum chemical calculations; GAS ELECTRON-DIFFRACTION; LOW-TEMPERATURE NMR; DEPENDENT RAMAN-SPECTROSCOPY; SILICON-CONTAINING RINGS; MOLECULAR-STRUCTURE; PREFERENCES; EQUATORIAL;

D O I：

10.1002/poc.4514

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

1-Methyl-1,3,5-trisilacyclohexane was synthesized and its structure and conformational properties have been determined by gas-phase electron diffraction (GED) and quantum chemical (QC) calculations. The molecule may exist in two forms differing from each other by the substituent's position. QC results show that the equatorial conformer is predicted to be slightly more stable than the axial conformer; note that one method (M06-2X) with basis set 6-311G** shows an equal amount of Ax and Eq conformers: ratio (Ax/Eq) = (30-50):(70-50)% (depending on the method and basis set). From the GED data, the molar fractions of the conformers were found to be Ax:Eq = 54(10):46(10) at 280(5) K. A temperature-dependent Raman experiment resulted in an Ax:Eq ratio of 58(4):42(4). Conformational properties are compared in series of analogous 1-X-1-(hetero)cyclohexanes.

引用

页数：10

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