Nonempirical Quantum Chemical Calculation of the Shift of the ν(CN) Frequency of Acetonitrile in the Case of Coordination with Lewis Acid Centers Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 1992, Volume: 33, Number: 5, Pages: 656-660 Pages count : 5 DOI: 10.1007/BF00747070 | ||||
| Tags | Physical Chemistry; Inorganic Chemistry; Acetonitrile; Quantum Chemical; Lewis Acid | ||||
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Abstract:
An ab initio calculation of the structure and force constants of acetonitrile and its complexes with Lewis acids AlCl3, AlF3, and Al(OH)3 has been performed. Scaling factors permitting reproduction of the experimental spectrum of the complex CH3CN-AlCl3 have been found. Scaled vibrational spectra of the complexes CH3CN-AlF3, and CH3CN-Al(OH)3 were calculated; the latter was examined as the simplest molecule of the coordination of acetonitrile on a Lewis acid center of aluminosilicates. A comparison of the calculated spectrum of the complex CD3CN-Al(OH)3 with the experimental spectrum for the adsorption complex of deuteroacetonitrile on zeolite HZSM-5 suggested that deuteroacetonitrile is coordinated on the Al atom of the Lewis acid center
Cite:
Ablaeva M.A.
, Pelʹmenshhikov A.G.
, Zhidomirov G.M.
, Burgina E.B.
, Baltakhinov V.P.
Nonempirical Quantum Chemical Calculation of the Shift of the ν(CN) Frequency of Acetonitrile in the Case of Coordination with Lewis Acid Centers
Journal of Structural Chemistry. 1992. V.33. N5. P.656-660. DOI: 10.1007/BF00747070 WOS Scopus РИНЦ OpenAlex
Nonempirical Quantum Chemical Calculation of the Shift of the ν(CN) Frequency of Acetonitrile in the Case of Coordination with Lewis Acid Centers
Journal of Structural Chemistry. 1992. V.33. N5. P.656-660. DOI: 10.1007/BF00747070 WOS Scopus РИНЦ OpenAlex
Original:
Аблаева М.А.
, Пельменщиков А.Г.
, Жидомиров Г.М.
, Бургина Е.Б.
, Балтахинов В.П.
Неэмпирический квантово-химический расчет сдвига частоты НЮ(CN) ацетонитрила при координировании с льюисовскими кислотными центрами
Журнал структурной химии. 1992. Т.33. №5. С.44-48. РИНЦ ANCAN
Неэмпирический квантово-химический расчет сдвига частоты НЮ(CN) ацетонитрила при координировании с льюисовскими кислотными центрами
Журнал структурной химии. 1992. Т.33. №5. С.44-48. РИНЦ ANCAN
Dates:
| Submitted: | Oct 29, 1991 |
| Published print: | Sep 1, 1992 |
Identifiers:
| Web of science: | WOS:A1992KZ08300006 |
| Scopus: | 2-s2.0-21144464629 |
| Elibrary: | 28067533 |
| OpenAlex: | W2042658965 |