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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microwave, r(0) Structural Parameters, Conformational Stability, and Vibrational Assignment of (Chloromethyl)fluorosilane
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Microwave, r(0) Structural Parameters, Conformational Stability, and Vibrational Assignment of (Chloromethyl)fluorosilane

机译：（氯甲基）氟硅烷的微波，r（0）结构参数，构象稳定性和振动分配

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摘要

The FT-microwave spectrum (6.5-26 GHz) of (chloromethyl)fluorosilane (ClCH2-SiH2F) has been recorded and 250 transitions for the parent species along with C-13, Cl-37, Si-29, and Si-30 isotopologues have been assigned for trans conformer. Infrared spectra (3100 to 400 cm(-1)) of gas, solid, and the variable temperature (-100 to -60 degrees C) studies of the infrared spectra of the sample dissolved in xenon have been recorded. Additionally, the variable temperature (-153 to -133 degrees C) studies of the Raman spectra of the sample dissolved in krypton have been recorded. The enthalpy difference between the trans and gauche conformers in xenon solutions has been determined to be 109 +/- 15 cm(-1) (1.47 +/- 0.16 kJ mol(-1), and in krypton solution, the enthalpy difference has been determined to be 97 +/- 16 cm(-1) (1.16 +/- 0.19 kJ mol(-1)) with the trans conformer as the more stable form. Approximately 46 +/- 2% of the trans form is present at ambient temperature. By utilizing the microwave rotational constants of five isotopologues for trans and the structural parameters predicted from MP2(full)/6-311+G(d,p) calculations, adjusted r(0) parameters have been obtained for trans conformer. The r(0) structural parameter values for the trans form are for the heavy atom distances (angstrom): Si-F = 1.608 (3); C-Cl = 1.771 (3); Si-C = 1.884 (3); and angles (deg): angle FSiC = 108.9 (5); angle ClCSi = 104.9 (5). The results are discussed and compared to some related molecules.
机译：记录了（氯甲基）氟硅烷（ClCH2-SiH2F）的FT-微波光谱（6.5-26 GHz），并与C-13，Cl-37，Si-29和Si-30同位素分子一起对母体物种进行了250次转变已被指定为反式整合者。记录了气体，固体的红外光谱（3100至400 cm（-1））和溶解在氙气中的样品的红外光谱的可变温度（-100至-60摄氏度）研究。另外，已经记录了溶解在k中的样品的拉曼光谱的可变温度（-153至-133摄氏度）研究。氙溶液中反式和gauche构象异构体之间的焓差已确定为109 +/- 15 cm（-1）（1.47 +/- 0.16 kJ mol（-1），在rypto溶液中，焓差为确定为97 +/- 16 cm（-1）（1.16 +/- 0.19 kJ mol（-1）），反式构象异构体是更稳定的形式，大约46 +/- 2％的反式形式存在利用五个同位素的微波旋转常数进行反式，并根据MP2（full）/ 6-311 + G（d，p）计算预测的结构参数，获得了反式构象异构体的调整r（0）参数。反式的r（0）结构参数值适用于重原子距离（埃）：Si-F = 1.608（3）; C-Cl = 1.771（3）; Si-C = 1.884（3）;和角（度）：角FSiC ＝ 108.9（5）;角ClCSi ＝ 104.9（5），讨论结果并与一些相关分子进行比较。

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