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dc.contributor.authorShiroudi, Abolfazl-
dc.contributor.authorZahedi, Ehsan-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractA theoretical study of the thermal decomposition kinetics of ethane fluorides, viz., ethyl fluoride, 1,1-difluoroethane, 1,1,1-trifluoroethane and 1,1,2,2-tetrafluoroethane, has been carried out at the B3LYP/6-31++G**, B3PW91/6-31++G** and MP2/6-31++G** levels of theory. Among these methods, data for activation parameters obtained with the B3PW91/ 6-31++G** method is in good agreement with the experimental data. The calculated data demonstrate that in the HF elimination reaction of the studied compounds, the polarization of the C1-F3 bond is rate determining. Analysis of bond order, NBO charges, bond indexes and synchronicity parameters suggest the HF elimination occurs through a concerted and asynchronous four-membered cyclic transition state type of mechanism.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.49A(12) [December 2010]en_US
dc.subjectTheoretical chemistryen_US
dc.subjectAb initio calculationsen_US
dc.subjectMolecular modelingen_US
dc.subjectThermal decompositionen_US
dc.subjectBEBO methoden_US
dc.subjectNBO analysisen_US
dc.subjectBond energyen_US
dc.subjectBond orderen_US
dc.subjectEthane fluoridesen_US
dc.titleTheoretical study of HF elimination kinetics of ethane fluorides and derivatives [C2H6-nFn (n = 1- 4)]en_US
Appears in Collections:IJC-A Vol.49A(12) [December 2010]

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