کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417281 | 1506926 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The vibrational spectra of the boron halides and their molecular complexes. Part 12: The complexes of boron trifluoride with methyl fluoride and methyl chloride. An ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The vibrational spectra of the boron halides and their molecular complexes. Part 12: The complexes of boron trifluoride with methyl fluoride and methyl chloride. An ab initio study The vibrational spectra of the boron halides and their molecular complexes. Part 12: The complexes of boron trifluoride with methyl fluoride and methyl chloride. An ab initio study](/preview/png/5417281.png)
چکیده انگلیسی
The properties of the molecular complexes formed between boron trifluoride and the methyl halides, CH3F and CH3Cl, have been computed by means of a series of ab initio calculations, at the second order level of Møller-Plesset perturbation theory, using a triple-zeta Gaussian basis set with polarization and diffuse functions on all atoms. We have determined the structures and interaction energies of these two adducts, and compared the results with earlier calculations on analogous complexes of boron trifluoride with water, hydrogen sulphide, ammonia and phosphine and their partially- and fully-methylated derivatives, and with hydrogen fluoride and hydrogen chloride. The results show a strong correlation with the basic properties of the partner molecules. The vibrational spectra of the complexes have also been determined, and similar correlations have been found between the perturbations of the BF3 spectra in the complexes and the inter-monomer stretching force constants, and the interaction energies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 145-148
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 145-148
نویسندگان
Thomas A. Ford,