Quantum-chemical calculations on a novel reaction mechanism of CNN with NO

Hui Lung Chen; Han Jung Li; Jia Jen Ho

doi:10.1016/j.cplett.2007.05.069

Quantum-chemical calculations on a novel reaction mechanism of CNN with NO

Hui Lung Chen, Han Jung Li, Jia Jen Ho

Department of Chemistry

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10 Citations (Scopus)

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	https://doi.org/10.1016/j.cplett.2007.05.069
Publication status	Published - 2007 Jul 6

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

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

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Access to Document

10.1016/j.cplett.2007.05.069