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首页> 外文期刊>Journal of Molecular Structure >SPECTRA AND STRUCTURE OF SILICON CONTAINING COMPOUNDS .23. RAMAN AND INFRARED SPECTRA, CONFORMATIONAL STABILITY, VIBRATIONAL ASSIGNMENT AND AB INITIO CALCULATIONS OF DIMETHYL VINYL CHLOROSILANE
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SPECTRA AND STRUCTURE OF SILICON CONTAINING COMPOUNDS .23. RAMAN AND INFRARED SPECTRA, CONFORMATIONAL STABILITY, VIBRATIONAL ASSIGNMENT AND AB INITIO CALCULATIONS OF DIMETHYL VINYL CHLOROSILANE

机译：含硅化合物的光谱和结构.23。二甲基乙烯基氯硅烷的拉曼光谱和红外光谱，构象稳定性，振动分配和从头算

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The infrared (3500 to 40 cm(-1)) and Raman (3500 to 20 cm(-1)) spectra of gaseous and solid dimethyl vinyl chlorosilane, CH2CHSi(CH3)(2)Cl, have been recorded. Additionally, the Raman spectrum of the Liquid has been recorded and qualitative depolarization values obtained. Both the cis and gauche conformers have been identified in the fluid phases but only the gauche conformer remains in the solid. Variable temperature (-60 to -100 degrees C) studies of the infrared spectra of dimethyl vinyl chlorosilane dissolved in liquid xenon have been recorded. From these data the enthalpy difference has been determined to be 41 +/- 9 cm(-1) (117 +/- 26 cal mol(-1)) with the gauche conformer the more stable rotamer. A complete vibrational assignment is proposed for the gauche conformer based on infrared and Raman relative intensities, depolarization values and group frequencies. Several of the fundamentals for the cis conformer have also been identified. The vibrational assignments are supported by normal coordinate calculations. Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing the 3-21G* and 6-31G* basis sets at the levels of the restricted Hartree-Fock (RHF) and Moller-Plesset (MP) to second order. The frequencies for the normal modes and the potential energy terms for the conformer interconversion have been calculated at the MP2/6-31G* level. The results are discussed and compared to those obtained for some similar molecules. [References: 14]
机译：记录了气态和固态二甲基乙烯基氯硅烷CH2CHSi（CH3）（2）Cl的红外光谱（3500至40 cm（-1））和拉曼光谱（3500至20 cm（-1））。另外，已经记录了液体的拉曼光谱并获得了定性的去极化值。顺式和顺式构象构象异构体均已在液相中被鉴定出来，但只有顺式和构象构象异构体保留在固体中。已记录了溶解在液态氙中的二甲基乙烯基氯硅烷的可变温度（-60至-100摄氏度）研究。从这些数据，焓差已确定为41 +/- 9 cm（-1）（117 +/- 26 cal mol（-1）），而纱布构型更稳定。根据红外和拉曼的相对强度，去极化值和组频率，对薄纱构形器提出了完整的振动分配。还确定了顺式构象异构体的一些基本原理。振动分配得到法线坐标计算的支持。已经通过使用3-21G *和6-31G *基集（从限制的Hartree-Fock（RHF）和Moller-Plesset（MP）的水平到第二阶）从头算来确定两种旋转异构体的完全平衡几何形状。在MP2 / 6-31G *级别上已计算出正常模式的频率和构象子互转换的势能项。对结果进行了讨论，并将其与从某些类似分子获得的结果进行比较。 [参考：14]

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