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

Hui Lung Chen, Han Jung Li, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

11 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)35-41
頁數7
期刊Chemical Physics Letters
442
發行號1-3
DOIs
出版狀態已發佈 - 2007 七月 6

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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