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Titolo:
Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations
Autore:
Forner, W; Badawi, HM; Al-Saadi, AA; Ali, SA;
Indirizzi:
King Fahd Univ Petr & Minerals, Dept Chem, Dhahran 31261, Saudi Arabia King Fahd Univ Petr & Minerals Dhahran Saudi Arabia 31261 , Saudi Arabia
Titolo Testata:
JOURNAL OF MOLECULAR MODELING
fascicolo: 9, volume: 7, anno: 2001,
pagine: 343 - 353
SICI:
1610-2940(2001)7:9<343:VAADPE>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO CALCULATIONS; NORMAL-COORDINATE ANALYSES; ALPHA-OXO KETENES; INTERNAL-ROTATION; CONFORMATIONAL STABILITY; RAMAN-SPECTRA; ABINITIO CALCULATIONS; INFRARED-SPECTRA; CHLOROCARBONYL ISOCYANATE; CHLOROMETHYL ISOCYANATE;
Keywords:
vibrational spectra and assignments; rotational barriers; trifluoromethyl ketene; difluoromethyl ketene;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Physical, Chemical & Earth Sciences
Citazioni:
58
Recensione:
Indirizzi per estratti:
Indirizzo: Badawi, HM King Fahd Univ Petr & Minerals, Dept Chem, Dhahran 31261, SaudiArabia King Fahd Univ Petr & Minerals Dhahran Saudi Arabia 31261 bia
Citazione:
W. Forner et al., "Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations", J MOL MODEL, 7(9), 2001, pp. 343-353

Abstract

The structures of 3,3,3- trifluoromethyl ketene and 3,3- difluoromethyl ketene were studied by utilizing ab initio calculations with the 6-311++G** basis set at the (B3LYP) Density Functional level. Full optimization was performed for both molecules in their ground and transition states. Energy optimization of the systems under investigation shows that trifluoromethyl ketene exists only in the cis conformation (fluorine atom eclipses the ketene group). Difluoromethyl ketene was predicted to have two stable conformations: the cis (hydrogen atom eclipses the ketene group) and the gauche (fluorine atom eclipses the ketene group) form. The conformational stability of the molecules was found to be governed mainly by electrostatic and molecular orbital interactions. The vibrational frequencies were computed and complete assignments were provided on the basis of normal coordinate calculations and comparison with similar molecules. The potential energy distributions (PED) among symmetry coordinates were derived for the stable conformations of the two molecules.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/04/20 alle ore 10:56:11