Theoretical study on the insertion reaction of CH(X2) into the oh bond in n-C4H9OH
Nguyen Trong Nghia,
Duc-Trung Nguyen,
Pham Van Tien
et al.
Abstract:CH radicals play an important role in the combustion of hydrocarbon. The insertion mechanism of a CH radical into the O-H bond of n-C4H9OH is investigated theoretically by a detailed potential energy surface calculation at the BHandHLYP/6-311++G(3df,2p) and CCSD(T)/6-311++G(d,p) (single-point) levels. Our results show that the CH radical attacks into the oxygen atom in n-C4H9OH to form a prereaction complex (COMP) to be followed by an insertion of the CH radical into the O-H bond of the n-C4H9OH molecule to fo… Show more
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