Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations
نویسندگان
چکیده
منابع مشابه
Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations.
This work reports a theoretical study of the gas-phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the main routes for the decomposition of the biradicals formed have been investigated at the CBS-QB3 level of theory. Thermochemical data(DeltaHf(o), S(o), Cp(o...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2006
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp0651081