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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >The vibrational spectra of (CH3)(3)SiX (S=H, F, Br) molecules, revisited transferable scale factor sets for methylsilane derivatives
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The vibrational spectra of (CH3)(3)SiX (S=H, F, Br) molecules, revisited transferable scale factor sets for methylsilane derivatives

机译：（CH3）（3）SiX（S = H，F，Br）分子的振动光谱，再论甲基硅烷衍生物的可转移比例因子集

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摘要

The joint experimental and theoretical study of the vibrational spectra of the molecular series (CH3)(3)SiX (with X = H, F and Br) is carried out. Data from newly recorded IR and Raman spectra for the bromo derivative, experimental data obtained previously for the remaining species, DFT theoretical calculations and the use of the SQMFF procedure have allowed us to propose common patterns and to unify criteria in their assignment. In addition, two sets of averaged scale factors for the B3LYP force field obtained with two different basis sets (6-31G* and DZP + diff) have been proposed for the common bulky moiety of that molecular series. These parameters were used successfully in order to reproduce the frequency of the bands assigned to the (CH3)(3)Si- group in the vibrational spectra of the corresponding silanolic and methoxy derivatives, i.e., trimethylsilanol and methoxytrimethylsilane, proving their transferability. (c) 2005 Elsevier B.V. All rights reserved.
机译：进行了分子系列（CH3）（3）SiX（X = H，F和Br）振动光谱的联合实验和理论研究。来自新记录的溴衍生物的IR和拉曼光谱的数据，先前为其余物种获得的实验数据，DFT理论计算和SQMFF程序的使用使我们能够提出常见的模式并统一其分配标准。另外，针对该分子系列的共同大体积部分，已经提出了使用两个不同的基集（6-31G *和DZP + diff）获得的B3LYP力场的两组平均比例因子。成功地使用了这些参数，以便在相应的硅烷醇和甲氧基衍生物（即三甲基硅烷醇和甲氧基三甲基硅烷）的振动光谱中再现分配给（CH3）（3）Si-基团的频带的频率，证明了它们的可转移性。 （c）2005 Elsevier B.V.保留所有权利。

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