Microwave, r0 structural parameters, conformational stability and vibrational assignment of cyclopropylcyanosilane

被引：3

作者：

Durig, James R. ^{[1
]}

Guirgis, Gamil A. ^{[2
]}

Sawant, Dattatray K. ^{[1
]}

Seifert, Nathan A. ^{[3
]}

Deodhar, Bhushan S. ^{[1
]}

Pate, Brooks H. ^{[3
]}

Panikar, Savitha S. ^{[1
]}

Groner, Peter ^{[1
]}

Overby, Jason S. ^{[2
]}

Askarian, Sahand M. ^{[2
]}

机构：

[1] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA

[2] Coll Charleston, Dept Chem & Biochem, Charleston, SC 29424 USA

[3] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA

来源：

CHEMICAL PHYSICS | 2014年 / 445卷

基金：

美国国家科学基金会;

关键词：

Cyclopropylcyanosilane; r(0) structural parameters; Ab initio calculations; Vibrational assignments; Structural parameters; Conformational stability; AB-INITIO CALCULATIONS; SILICON-CONTAINING COMPOUNDS; FT-IR SPECTRA; INFRARED-SPECTRA; RAMAN-SPECTRA; MOLECULES; EQUILIBRIUM; ROTATION; SIH;

D O I：

10.1016/j.chemphys.2014.10.004

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：

The FT-microwave spectrum (6000-19,800 MHz) of cyclopropylcyanosilane, c-C3H5SiH2CN has been recorded and 773 transitions for the Si-28, Si-29, Si-30, C-13 and N-15 isotopomers have been assigned for cis and gauche conformers. Infrared spectra (3200-220 cm (1)) of gas and Raman spectra (3200-40 cm (1)) of the liquid have been recorded as well as the variable temperature (-60 to -100 degrees C) studies of the infrared spectra of the sample dissolved in liquid xenon. The enthalpy difference between the conformers in xenon solutions has been determined to be 123 +/- 13 cm (1) (1.47 +/- 0.16 kJ mol (1)) with the cis conformer as the more stable form. Approximately 48 +/- 2% of the cis form is present at ambient temperature. By utilizing the microwave rotational constants of six isotopomers for cis and seven isotopomers for gauche combined with the structural parameters predicted from MP2(full)/6-311+G(d, p) calculations, adjusted r(0) parameters have been obtained for both conformers. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：68 / 81

页数：14

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