کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10557595 | 968901 | 2005 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Infrared intensities of some SiH-containing compounds in the gas-phase
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Infrared intensities measured in the gas-phase are reported for CH3SiH3, CH3SiD3, (CH3)2SiH2, (CH3)2SiD2, (SiH3)2CH2, (SiD3)2CH2, Si2H6, SiH2Cl2 and (SiH3)2O. These are compared with theoretical estimates from HF, MP2 and B3LYP calculations with the 6-311Gââ basis set. Literature values of νCH intensities per bond from 18 compounds correlate linearly with the values calculated at MP2 and B3LYP levels: the corresponding HF plot is slightly curved. The new HC(Si) data fit these correlations adequately. In similar plots for SiH stretching intensity, the point for SiH2Cl2 is displaced, especially at the HF level. The lack of relation of νCH or νSiH intensity to Mulliken atomic charge points to the effect of varying atomic charge flux in the parameter âμ/âr. Anomalies associated with νSiH intensities influenced by chlorine or OR substitution and previously explained by dÏ-pÏ bonding are attributed instead to charge flux variation. For silyl groups, deformation band intensities are roughly additive according to the number of such groups. However, this is not the case for the methyl symmetric deformation bands in methyl and dimethyl silanes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 3, 14 January 2005, Pages 455-469
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 3, 14 January 2005, Pages 455-469
نویسندگان
A.M. Coats, D.C. McKean,