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Titolo:
INFRARED AND RAMAN-SPECTRA, CONFORMATIONAL STABILITY, VIBRATIONAL ASSIGNMENT, AND AB-INITIO CALCULATIONS OF 2-BROMO-3-CHLOROPROPENE
Autore:
GUIRGIS GA; ELTAYEB S; LI Y; DURIG JR;
Indirizzi:
UNIV MISSOURI,DEPT CHEM KANSAS CITY MO 64110 UNIV MISSOURI,DEPT CHEM KANSAS CITY MO 64110 UNIV S CAROLINA,DEPT CHEM & BIOCHEM COLUMBIA SC 29208
Titolo Testata:
Journal of molecular structure
fascicolo: 1-2, volume: 403, anno: 1997,
pagine: 39 - 56
SICI:
0022-2860(1997)403:1-2<39:IARCSV>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
ABINITIO CALCULATIONS; ELECTRON-DIFFRACTION; MOLECULAR-STRUCTURE; INTERNAL-ROTATION; BARRIERS;
Keywords:
INFRARED SPECTRA; RAMAN SPECTRA; 2-BROMO-3-CHLOROPROPENE; CONFORMATIONAL STABILITY; VIBRATIONAL ASSIGNMENT; AB INITIO CALCULATIONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
16
Recensione:
Indirizzi per estratti:
Citazione:
G.A. Guirgis et al., "INFRARED AND RAMAN-SPECTRA, CONFORMATIONAL STABILITY, VIBRATIONAL ASSIGNMENT, AND AB-INITIO CALCULATIONS OF 2-BROMO-3-CHLOROPROPENE", Journal of molecular structure, 403(1-2), 1997, pp. 39-56

Abstract

The infrared (3400-70 cm(-1)) and Raman (3300-20 cm(-1)) spectra of 2-bromo-3-chloropropene, H2C=C(Br)CH2Cl, have been recorded for the gasand solid. Additionally, the Raman spectrum of the liquid has been recorded. Variable temperature (-60--100 degrees C) studies of the infrared spectrum (3400-400 cm(-1)) of 2-bromo-3-chloropropene dissolved inliquid xenon have been performed. Utilizing two sets of conformer doublets, the enthalpy difference has been determined to be 197 +/- 20 cm(-1) (563 +/- 57 cal mol(-1)), with the anti conformer the more stableform (Cl atom cis to the double bond). Both anti and gauche conformers have been identified in the liquid phase, with the gauche conformer remaining in the annealed solid. The fundamental asymmetric torsional mode for the anti conformer is observed at 88.9 cm(-1). A complete vibrational assignment is proposed based on group frequencies and relative infrared and Raman intensities. The conformational energy differenceand optimized geometries of both conformers have also been obtained from ab initio calculations with the RHF/LANL-1DZ, MP2 LANL-IDZ and RHF/4-31G/MIDI-4* basis sets. Normal coordinate analyses have also been performed with force fields determined from the RHF/4-31G/MIDI-4* basis set. The calculated frequencies support the proposed vibrational assignment. These data are compared to corresponding data for some similar molecules.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 19/09/20 alle ore 08:39:36