Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 35-41 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 442 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - 2007 Jul 6 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Quantum-chemical calculations on a novel reaction mechanism of CNN with NO. / Chen, Hui Lung; Li, Han Jung; Ho, Jia-Jen.
In: Chemical Physics Letters, Vol. 442, No. 1-3, 06.07.2007, p. 35-41.Research output: Contribution to journal › Article
}
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
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.
UR - http://www.scopus.com/inward/record.url?scp=34250648498&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34250648498&partnerID=8YFLogxK
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 -