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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


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 languageEnglish
Pages (from-to)35-41
Number of pages7
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2007 Jul 6

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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