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Titolo:
RAMAN AND INFRARED-SPECTRA, BARRIERS TO INTERNAL-ROTATION, VIBRATIONAL ASSIGNMENT AND AB-INITIO CALCULATIONS OF 1-BROMO-2-METHYLPROPENE
Autore:
DURIG JR; ELTAYEB S; GUIRGIS GA;
Indirizzi:
UNIV MISSOURI,DEPT CHEM KANSAS CITY MO 64110 UNIV S CAROLINA,DEPT CHEM & BIOCHEM COLUMBIA SC 29208
Titolo Testata:
Journal of Raman spectroscopy
fascicolo: 10, volume: 26, anno: 1995,
pagine: 945 - 953
SICI:
0377-0486(1995)26:10<945:RAIBTI>2.0.ZU;2-8
Fonte:
ISI
Lingua:
ENG
Soggetto:
TORSIONAL SPECTRA; C3V ROTORS; MOLECULES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
20
Recensione:
Indirizzi per estratti:
Citazione:
J.R. Durig et al., "RAMAN AND INFRARED-SPECTRA, BARRIERS TO INTERNAL-ROTATION, VIBRATIONAL ASSIGNMENT AND AB-INITIO CALCULATIONS OF 1-BROMO-2-METHYLPROPENE", Journal of Raman spectroscopy, 26(10), 1995, pp. 945-953

Abstract

The Raman spectra (3200-20 cm(-1)) of the liquid and solid phases of 1-bromo-2-methylpropene [BrHC=C(CH3)(2)] and the infrared (3200-30 cm(-1)) spectra of the gas and solid were recorded, Additionally, qualitative depolarization values were obtained from the Raman spectrum of the liquid, All of the normal modes were assigned based on band contours, depolarization values, relative intensities and normal coordinate analysis, The torsional transition for the methyl group trans to the bromine atom was observed in the far-infrared spectrum of the vapor at 167 cm(-1), and from this wavenumber the barrier to internal rotation was calculated to be 641 cm(-1) (1.83 kcal mol(-1)), Optimized structural parameters, barriers to internal rotation and the wavenumbers for the vibrational fundamentals were calculated using the RHF/STO-3G, RHF/LANL-1DZ and/or MP2/LANL-1DZ basis sets, All of the results are discussed and compared with the corresponding values obtained for some similar molecules.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/10/20 alle ore 14:26:05