Nonempirical SQM FF Calculation of Vibrational Spectra for the Acetonitrile Molecule Coordinated to Lewis Acids BF3 and BCl3 Научная публикация
| Журнал |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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| Вых. Данные | Год: 1992, Том: 48, Номер: 2, Страницы: 569-574 Страниц : 6 DOI: 10.1007/BF02162709 | ||||
| Ключевые слова | Physical Chemistry; Acetonitrile; Catalysis; CH3CN; Lewis Acid; Acetonitrile; Boron compounds; Catalysts; Inorganic acids; Spectrum analysis | ||||
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Реферат:
In terms of SQM FF methods, nonempirical quantum-chemical calculations of vibrational spectra for acetonitrile molecule coordinated to Lewis acids BF3 and BCl3 were carried out. Scaling factors were obtained from the conditions to reproduce vibrational spectra of CH3CN and CD3CN molecules. Contribution of the increase in the power force constant and the kinetic effect of the N→B bond to the shift of νCN and νCC under coordination has been determined.
Библиографическая ссылка:
Ablaeva M.A.
, Zsidomirov G.M.
, Pelmenshchikov A.G.
, Burgina E.B.
, Baltakhinov V.P.
Nonempirical SQM FF Calculation of Vibrational Spectra for the Acetonitrile Molecule Coordinated to Lewis Acids BF3 and BCl3
Reaction Kinetics and Catalysis Letters. 1992. V.48. N2. P.569-574. DOI: 10.1007/BF02162709 WOS Scopus РИНЦ CAPlusCA OpenAlex
Nonempirical SQM FF Calculation of Vibrational Spectra for the Acetonitrile Molecule Coordinated to Lewis Acids BF3 and BCl3
Reaction Kinetics and Catalysis Letters. 1992. V.48. N2. P.569-574. DOI: 10.1007/BF02162709 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 10 июл. 1992 г. |
| Принята к публикации: | 29 сент. 1992 г. |
| Опубликована в печати: | 1 дек. 1992 г. |
Идентификаторы БД:
| Web of science: | WOS:A1992KX90200030 |
| Scopus: | 2-s2.0-0026972703 |
| РИНЦ: | 28438462 |
| Chemical Abstracts: | 1993:417185 |
| Chemical Abstracts (print): | 119:17185 |
| OpenAlex: | W1969460779 |