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Title: Theoretical study of HF elimination kinetics of ethane fluorides and derivatives [C2H6-nFn (n = 1- 4)]
Authors: Shiroudi, Abolfazl
Zahedi, Ehsan
Keywords: Theoretical chemistry;Ab initio calculations;Elimination;Molecular modeling;Thermal decomposition;BEBO method;NBO analysis;Bond energy;Bond order;Ethane fluorides
Issue Date: Dec-2010
Publisher: NISCAIR-CSIR, India
Abstract: A 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.
Page(s): 1579-1585
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.49A(12) [December 2010]

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