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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
IJC-A Vol.49A(12) [December 2010] >
| 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 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.49A(12) [December 2010]
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