کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9756955 | 1495289 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The vibrational spectra of (CH3)3SiX (SÂ =Â H, F, Br) molecules, revisited
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The joint experimental and theoretical study of the vibrational spectra of the molecular series (CH3)3SiX (with XÂ =Â 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 DZPÂ +Â 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)3Si- group in the vibrational spectra of the corresponding silanolic and methoxy derivatives, i.e., trimethylsilanol and methoxytrimethylsilane, proving their transferability.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 62, Issues 4â5, December 2005, Pages 1058-1069
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 62, Issues 4â5, December 2005, Pages 1058-1069
نویسندگان
M. Montejo, F. Partal Ureña, F. Márquez, J.J. López González,