Ab initio SQM FF Calculations of Vibrational Frequencies of Acetonitrile Coordinated to Lewis Acids Full article
| Journal |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
||||
|---|---|---|---|---|---|
| Output data | Year: 1992, Volume: 47, Number: 1, Pages: 99-104 Pages count : 6 DOI: 10.1007/BF02063566 | ||||
| Tags | Physical Chemistry; Acetonitrile; Catalysis; CH3CN; Lewis Acid; Spectroscopy | ||||
| Authors |
|
||||
| Affiliations |
|
Abstract:
Experimental spectra of CH3CN and CD3CN were reproduced by scaling ab initio force constants calculated on HF/3-21G level. Scale factors obtained for acetonitrile molecule were used to calculate vibrational spectra of acetonitrile complexes with Lewis acids, such as AlCl3, AlF3 and Al(OH)3. The observed increase of ν (CN) is due to both the growth in the CN-bond force constant and the kinematic coupling of CN and N-acid bonds.
Экспериментальные спектры CH3CN и CD3CN воспроизведены масштабированием неэмпирических силовых постоянных, полученных методом ССП с использованием базиса 3–21G. Масштабирующие множители, полученные для молекулы ацетонитрила, использованы в расчетах колебательных спектров комплексов ацетонитрила с льюисовскими кислотами AlCl3, AlF3 и Al(OH)3. Показано, что наблюдаемое возрастание ν(CN) связано с ростом силовой постоянной CN-связи и с кинематическим взаимодействием связей CN и И-кислота.
Cite:
Ablaeva M.A.
, Pelmenshchikov A.G.
, Zhidomirov G.M.
, Burgina E.B.
, Baltakhinov V.P.
Ab initio SQM FF Calculations of Vibrational Frequencies of Acetonitrile Coordinated to Lewis Acids
Reaction Kinetics and Catalysis Letters. 1992. V.47. N1. P.99-104. DOI: 10.1007/BF02063566 WOS Scopus РИНЦ ANCAN OpenAlex
Ab initio SQM FF Calculations of Vibrational Frequencies of Acetonitrile Coordinated to Lewis Acids
Reaction Kinetics and Catalysis Letters. 1992. V.47. N1. P.99-104. DOI: 10.1007/BF02063566 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Oct 29, 1991 |
| Accepted: | Nov 19, 1991 |
| Published print: | May 1, 1992 |
Identifiers:
| Web of science: | WOS:A1992HY83600015 |
| Scopus: | 2-s2.0-0026868719 |
| Elibrary: | 28445110 |
| Chemical Abstracts: | 1992:499917 |
| Chemical Abstracts (print): | 117:99917 |
| OpenAlex: | W2056646984 |