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Titolo:
RING PUCKERING AND CH STRETCHING SPECTRA .1. THEORETICAL-STUDY OF GASEOUS MONOHYDROGENATED CYCLOPENTENES 3-H(1) AND 4-H(1)
Autore:
LAPOUGE C; CAVAGNAT D; GORSE D; PESQUER M;
Indirizzi:
UNIV BORDEAUX 1,SPECT MOLEC & CRISTALLINE LAB,CNRS,URA 124,351 COURS LIBERAT F-33405 TALENCE FRANCE UNIV BORDEAUX 1,SPECT MOLEC & CRISTALLINE LAB,CNRS,URA 124 F-33405 TALENCE FRANCE UNIV BORDEAUX 1,SPECT MOLEC & CRISTALLINE LAB,CNRS,URA 503 F-33405 TALENCE FRANCE
Titolo Testata:
Journal of physical chemistry
fascicolo: 10, volume: 99, anno: 1995,
pagine: 2996 - 3004
SICI:
0022-3654(1995)99:10<2996:RPACSS>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
SEMIRIGID BENDER ANALYSIS; 5 MEMBERED RINGS; VIBRATIONAL-SPECTRA; RAMAN-SPECTRA; FORCE-FIELD; GAS-PHASE; INTERNAL-ROTATION; MONODEUTERATED 4; OVERTONE SPECTRA; VAPOR-PHASE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
62
Recensione:
Indirizzi per estratti:
Citazione:
C. Lapouge et al., "RING PUCKERING AND CH STRETCHING SPECTRA .1. THEORETICAL-STUDY OF GASEOUS MONOHYDROGENATED CYCLOPENTENES 3-H(1) AND 4-H(1)", Journal of physical chemistry, 99(10), 1995, pp. 2996-3004

Abstract

Ab-initio calculations have been performed at the HF/6-31G* level tostudy the conformational dependence of the geometry parameters and ofthe vibrational frequencies of two hydrogen/deuterium isotopomers of cyclopentene (monohydrogenated -3-h(1) and -4-h(1)). Reasonable agreement with experimental data is found. It is shown that zero-point vibrational energy effects contribute to the empirically derived puckering inversion barrier and are responsible for the asymmetry of the two potential wells in the monohydrogenated compounds, in good agreement withthe previous experimental determinations. The structure of the isolated CH stretching band in the infrared (Delta v = 1 and 2) and in the isotropic Raman (Delta v = 1) spectra of gaseous monohydrogenated cyclopentenes is well reproduced by a theoretical calculation which emphasizes that the variation of the puckering potential energy function between the fundamental and the excited states of the CH stretching vibration is only due to the conformational dependence of the CH stretching energy. For the -3-h(1) compound, a linear correlation between the CH stretching and ab-initio CH bond length yields an excellent fit to theobserved spectra. For the -4-h(1) compound, some modifications must be considered to get a correct fit of the experimental spectra.

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Documento generato il 29/11/20 alle ore 14:39:58