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Titolo:
RAMAN AND INFRARED-SPECTRA, STRUCTURE, VIBRATIONAL ASSIGNMENT, NORMAL-COORDINATE ANALYSIS, AND AB-INITIO CALCULATIONS OF TRIFLUOROMETHYL ISOCYANATE
Autore:
DURIG JR; GUIRGIS GA; ELTAYEB S;
Indirizzi:
UNIV MISSOURI,DEPT CHEM KANSAS CITY MO 64110 UNIV S CAROLINA,DEPT CHEM & BIOCHEM COLUMBIA SC 29208 MILES INC,DIV ORGAN PROD,DEPT ANALYT R D CHARLESTON SC 29411
Titolo Testata:
Journal of molecular structure
fascicolo: 1-2, volume: 324, anno: 1994,
pagine: 93 - 105
SICI:
0022-2860(1994)324:1-2<93:RAISVA>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
CONFORMATIONAL STABILITY; INTERNAL-ROTATION; ELECTRON-DIFFRACTION; TORSIONAL VIBRATIONS; MOLECULAR-STRUCTURES; ETHYL ISOCYANATE; BARRIERS; MICROWAVE; ISOTHIOCYANATE; GASES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
30
Recensione:
Indirizzi per estratti:
Citazione:
J.R. Durig et al., "RAMAN AND INFRARED-SPECTRA, STRUCTURE, VIBRATIONAL ASSIGNMENT, NORMAL-COORDINATE ANALYSIS, AND AB-INITIO CALCULATIONS OF TRIFLUOROMETHYL ISOCYANATE", Journal of molecular structure, 324(1-2), 1994, pp. 93-105

Abstract

The Raman (2500 to 30 cm- 1) and infrared (2500 to 60 cm 1) spectra of gaseous and solid trifluoromethyl isocyanate, CF3NCO, have been recorded. The Raman spectrum of the liquid has also been obtained and qualitative depolarization ratios have been measured. The CNC bend has been observed in the low-frequency Raman spectrum of the gas at 130 cm-1 as a relatively strong line which is split in the spectrum of the solid. However, the CF3 torsional mode was not observed. The infrared spectrum of CF3NCO dissolved in liquid xenon was also obtained and the observed spectrum indicates a very small barrier to internal rotation. With the exception of the torsion, a complete assignment of the vibrational fundamentals is proposed. The structural parameters, force constants, and vibrational frequencies have been determined from ab initio calculations utilizing a variety of basis sets and the theoretical results are compared to the experimental values when appropriate. These results have been compared with the corresponding quantities obtained forsome similar molecules.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/09/20 alle ore 04:36:57