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 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Chen, H. L., Li, H. J., & Ho, J. J. (2007). Quantum-chemical calculations on a novel reaction mechanism of CNN with NO. Chemical Physics Letters, 442(1-3), 35-41. https://doi.org/10.1016/j.cplett.2007.05.069