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Titolo:
THEORETICAL AND SPECTROSCOPIC STUDY OF ASYMMETRIC METHYL ROTOR DYNAMICS IN GASEOUS PARTIALLY DEUTERATED NITROMETHANES
Autore:
GORSE D; CAVAGNAT D; PESQUER M; LAPOUGE C;
Indirizzi:
UNIV BORDEAUX 1,SPECTROSCOPIE MOLEC & CRISTALLINE LAB,URA 124,351 COURS LIBERAT F-33405 TALENCE FRANCE UNIV BORDEAUX 1,SPECTROSCOPIE MOLEC & CRISTALLINE LAB,URA 124,351 COURS LIBERAT F-33405 TALENCE FRANCE UNIV BORDEAUX 1,PHYSIOCHIM THEOR LAB,URA 503 F-33405 TALENCE FRANCE
Titolo Testata:
Journal of physical chemistry
fascicolo: 17, volume: 97, anno: 1993,
pagine: 4262 - 4269
SICI:
0022-3654(1993)97:17<4262:TASSOA>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTERNAL-ROTATION; VIBRATIONAL-SPECTRA; SOLID NITROMETHANE; PHOTODISSOCIATING NITROMETHANE; MOLECULAR-STRUCTURE; RAMAN-SPECTRA; CHD2 GROUP; ACI ION; 193 NM; ABINITIO;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
50
Recensione:
Indirizzi per estratti:
Citazione:
D. Gorse et al., "THEORETICAL AND SPECTROSCOPIC STUDY OF ASYMMETRIC METHYL ROTOR DYNAMICS IN GASEOUS PARTIALLY DEUTERATED NITROMETHANES", Journal of physical chemistry, 97(17), 1993, pp. 4262-4269

Abstract

Ab-initio calculations have been performed at the HF/6-31G* and HF/6-31++G(d,p) levels to study the conformational dependence of the geometry and the vibrational frequencies of three hydrogen/deuterium (d0, d1, d2) isotopomers of nitromethane. The Raman gas-phase spectra of these compounds are also presented. They compare well with the infrared ones and the theoretical prediction. The calculated overall zero-point vibrational energy of both d1 and d2 isotopomers presents an angular dependence of the form V2 cos(2theta) + V4 cos(4theta). It contributes significantly to the methyl torsion potential and causes two differentequilibrium positions for the d1 (eclipsed) and d2 (staggered) methylgroups. The vibrational origin of the V2 and V4 pseudopotential termsof the rotational potential of the partially deuterated methyl groupsis thus confirmed. The close correspondence between calculated and experimental results shows that theoretical calculations can be a convenient alternative to analyze the lone CH or CD stretching spectra of the partially methyl groups.

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Documento generato il 29/11/20 alle ore 16:15:29