“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 8141 |
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| Abstract: | |||||
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In this work, the effect of isotopes on vibrational frequencies of chloroform and chloromethane has been studied using different computational
quantum chemistry methods. It was found that for our calculations, the results of the B3LYP method are comparable or even better than the more
expensive MP2 method. By scaling the computed vibrational frequencies, it is possible to obtain the isotope effects very similar to the
experimental data. The obtained results in this work show that it is possible to use a simple procedure to find a transition structure and to calculate
vibrational frequencies, then study the kinetic isotope effects for the environmentally important processes. In this work, the reduced isotopic
partition function ratios and the equilibrium constants for isotope exchange of chloroform and chloromethane has been calculated.
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