Theoretical Study on Reaction Mechanism ofLutidine Derivative Formation
نویسندگان
چکیده
منابع مشابه
Theoretical Study of ClOO + NO Reaction: Mechanism and Kinetics.
Theoretical investigations are performed on mechanism and kinetics of the reaction of halogen peroxy radical ClOO with NO radical. The electronic structure information for both of the singlet and triplet potential energy surfaces (PESs) is obtained at the MP2/6-311 + G(2df) level of theory, and the single-point energies are refined by the CCSD(T)/6-311 + G(2df) level. The rate constants for var...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2015
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2015-0006