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

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)35-41
Number of pages7
JournalChemical Physics Letters
Volume442
Issue number1-3
DOIs
Publication statusPublished - 2007 Jul 6

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Energy barriers
Potential energy
potential energy
products
interactions
energy
hydroxysuccinimidyl-4-azidobenzoate

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 journalArticle

Chen, Hui Lung ; Li, Han Jung ; Ho, Jia-Jen. / Quantum-chemical calculations on a novel reaction mechanism of CNN with NO. In: Chemical Physics Letters. 2007 ; Vol. 442, No. 1-3. pp. 35-41.
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