The conformational behavior and structure of monosubstituted-1,3,5-trisilacyclohexanes: 1-N,N-dimethylamino-1,3,5-trisilacyclohexane

被引：3

作者：

Tran Dinh Phien ^{[1
]}

Kuzmina, Liubov E. ^{[2
]}

Arnason, Ingvar ^{[3
]}

Jonsdottir, Nanna R. ^{[3
]}

Shlykov, Sergey A. ^{[2
]}

机构：

[1] Duy Tan Univ, Inst Res & Dev, 03 Quang Trung, Da Nang, Vietnam

[2] Ivanovo State Univ Chem & Technol, Sheremetievskiy Ave 7, Ivanovo 153000, Russia

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1224卷

关键词：

1-Dimethylamino-1,3,5-trisilacyclohexane; Molecular structure; Combined gas-phase electron diffraction/mass spectrometry; FT-IR spectroscopy; LOW-TEMPERATURE NMR; PHASE ELECTRON-DIFFRACTION; SILICON-CONTAINING RINGS; QUANTUM-CHEMICAL CALCULATIONS; DEPENDENT RAMAN-SPECTROSCOPY; MOLECULAR-STRUCTURE; SPECTRAL ASSIGNMENTS; HYPERCONJUGATIVE INTERACTIONS; SUBSTITUTED CYCLOHEXANES; GAS;

D O I：

10.1016/j.molstruc.2020.129046

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

1-dimethylamino-1,3,5-trisilacyclohexane was synthesized and its structure and conformational properties have been determined by gas electron diffraction (GED) and quantum chemical (QC) calculations. The molecule may exist in 3 or 4 forms differing from each other by the substituents' position. QC results shows that the equatorial conformers are more stable than axial forms with ratio Eq:Ax=(75-58):(25-42)% (depending on method and basis set). From the GED data, the molar fractions of the conformers were found to be g-Eq:tr-Eq:tr-Ax=40(4):31(8):29(9)% at 272(3) K. In the liquid phase, as follows from IR measurements, the molecule may also exist in equatorial and axial forms. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：9

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