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Titolo:
THEORETICAL AND SPECTROSCOPIC STUDY OF GASEOUS MONOHYDROGENATED TOLUENE AND 4-METHYLPYRIDINE
Autore:
LAPOUGE C; CAVAGNAT D;
Indirizzi:
UNIV BORDEAUX 1,LAB PHYSICOCHIM MOL,UMR 5803 CNRS,351 COURS LIBERAT F-33405 TALENCE FRANCE UNIV BORDEAUX 1,LAB PHYSICOCHIM MOL,UMR 5803 CNRS F-33405 TALENCE FRANCE
Titolo Testata:
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
fascicolo: 43, volume: 102, anno: 1998,
pagine: 8393 - 8403
SICI:
1089-5639(1998)102:43<8393:TASSOG>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
STRETCHING OVERTONE SPECTRA; METHYL INTERNAL-ROTATION; INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION; FREE ASYMMETRIC ROTORS; GAS-PHASE; DYNAMICS CONTRIBUTIONS; NITROMETHANE NO2CHD2; CLASSICAL SYSTEM; BAND INTENSITIES; P-FLUOROTOLUENE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
44
Recensione:
Indirizzi per estratti:
Citazione:
C. Lapouge e D. Cavagnat, "THEORETICAL AND SPECTROSCOPIC STUDY OF GASEOUS MONOHYDROGENATED TOLUENE AND 4-METHYLPYRIDINE", The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(43), 1998, pp. 8393-8403

Abstract

The infrared and Raman spectra of gaseous monohydrogenated toluene and gamma-picoline are recorded. They are analyzed with a theoretical model that takes into account, in the adiabatic approximation, coupling between the internal rotation of the methyl group and the methyl CH stretching vibration. Ab initio calculations at the HF/6-31G* level of theory are performed to determine the principal parameters used in this model and their variation with the internal rotation coordinate. Reconstruction of the upsilon(CH) fundamental spectra of both compounds and the two first upsilon(CH) overtone spectra of toluene present a good agreement with the experimental findings. Both molecules exhibit almost the same spectral profiles, a signature of similar internal dynamics of the methyl group essentially governed by the internal rotation potential. Comparison of these results with those previously obtained for monohydrogenated nitromethane reveals that the molecular environment of the methyl group (NO2, C6D5, and C5ND4) is at the origin of some spectral differences, essentially related to differences in electric anharmonicity.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 03/07/20 alle ore 23:00:25