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 |
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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