TY - JOUR
T1 - Quantum-chemical calculations on a novel reaction mechanism of CNN with NO
AU - Chen, Hui Lung
AU - Li, Han Jung
AU - Ho, Jia Jen
N1 - Funding Information:
The National Science Council of Republic of China (NSC 95-2113-M-003-002) supported this research and the National Center for High-performance Computing for the use of its computational facility through the Taiwan Computational Chemistry Consortium funded by the Institute of Nuclear Energy Research Project No. NL940251. We also express our deep gratitude to the reviewer for his/her helpful suggestions.
PY - 2007/7/6
Y1 - 2007/7/6
N2 - Quantum-chemical calculations of the possible interaction between CNN and NO have been performed at the CCSD(T)/aug-cc-PVTZ//B3LYP/6-31++G(d,p) level of theory. Fourteen conformers corresponding to local minima of potential energy and sixteen transition structures are located, and various possible reaction paths are probed. Products P3 - NCO + N2 - and P4 - N2O + CN - were the two leading channels with slight energy barriers as compared to the reactants CNN + NO. Employing the Fukui functions and HSAB theory, we are able to rationalize the calculated outcomes.
AB - Quantum-chemical calculations of the possible interaction between CNN and NO have been performed at the CCSD(T)/aug-cc-PVTZ//B3LYP/6-31++G(d,p) level of theory. Fourteen conformers corresponding to local minima of potential energy and sixteen transition structures are located, and various possible reaction paths are probed. Products P3 - NCO + N2 - and P4 - N2O + CN - were the two leading channels with slight energy barriers as compared to the reactants CNN + NO. Employing the Fukui functions and HSAB theory, we are able to rationalize the calculated outcomes.
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U2 - 10.1016/j.cplett.2007.05.069
DO - 10.1016/j.cplett.2007.05.069
M3 - Article
AN - SCOPUS:34250648498
VL - 442
SP - 35
EP - 41
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -