Effect of High Pressure on the Vibration Spectrum of Nitromethane Molecules: Changes in the Kinematics of the Vibrations as a Result of the Decrease in the Distance Between the Molecules Full article
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Journal of Molecular Structure
ISSN: 0022-2860 |
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| Output data | Year: 1993, Volume: 296, Number: 1-2, Pages: 53-59 Pages count : 7 DOI: 10.1016/0022-2860(93)80117-E | ||||
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Abstract:
An optimized configuration of the nitromethane dimer was found as a result of quantum chemical calculations (MINDO/3-HB technique). A decrease in the distance between the nitromethane molecules was shown to induce a decrease in the O-N-O angle and an increase in the N-O bond lengths. Normal coordinate analysis of nitromethane molecules was carried out. Characteristics of the normal vibrations were analyzed. The kinematic effect of the changes in the geometry of the nitro group on the frequencies of symmetric and asymmetric nitro (upsilon(s)(NO2) and upsilon(as)(NO2)) Stretching vibrations was simulated. The anomalous dependence of upsilon(as)(NO2) upon pressure was explained taking into account a correlation between force constants and geometrical parameters of the nitro group.
Cite:
Burgina E.B.
, Baltakhinov V.P.
, Boldyreva E.V.
, Stoyanov E.S.
, Zhanpeisov N.Y.
, Zhidomirov G.M.
Effect of High Pressure on the Vibration Spectrum of Nitromethane Molecules: Changes in the Kinematics of the Vibrations as a Result of the Decrease in the Distance Between the Molecules
Journal of Molecular Structure. 1993. V.296. N1-2. P.53-59. DOI: 10.1016/0022-2860(93)80117-E WOS Scopus РИНЦ OpenAlex ANCAN
Effect of High Pressure on the Vibration Spectrum of Nitromethane Molecules: Changes in the Kinematics of the Vibrations as a Result of the Decrease in the Distance Between the Molecules
Journal of Molecular Structure. 1993. V.296. N1-2. P.53-59. DOI: 10.1016/0022-2860(93)80117-E WOS Scopus РИНЦ OpenAlex ANCAN
Dates:
| Submitted: | Dec 8, 1992 |
| Published print: | Jul 1, 1993 |
| Published online: | Jan 9, 2002 |
Identifiers:
| ≡ Web of science: | WOS:A1993LN29900007 |
| ≡ Scopus: | 2-s2.0-4143068873 |
| ≡ Elibrary: | 31004363 |
| ≡ OpenAlex: | W1986915987 |
| ≡ Chemical Abstracts: | 1993:580149 |
| ≡ Chemical Abstracts (print): | 119:180149 |