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^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

11 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

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.05.069

Cite this

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title = "Quantum-chemical calculations on a novel reaction mechanism of CNN with NO",

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.",

author = "Chen, {Hui Lung} and Li, {Han Jung} and Ho, {Jia Jen}",

note = "Funding Information: The National Science Council of Republic of China (NSC 95-2113-M-003-002) supported this research and the National Center for High-performance Computing for the use of its computational facility through the Taiwan Computational Chemistry Consortium funded by the Institute of Nuclear Energy Research Project No. NL940251. We also express our deep gratitude to the reviewer for his/her helpful suggestions.",

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doi = "10.1016/j.cplett.2007.05.069",

language = "English",

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AU - Chen, Hui Lung

AU - Li, Han Jung

AU - Ho, Jia Jen

N1 - Funding Information: The National Science Council of Republic of China (NSC 95-2113-M-003-002) supported this research and the National Center for High-performance Computing for the use of its computational facility through the Taiwan Computational Chemistry Consortium funded by the Institute of Nuclear Energy Research Project No. NL940251. We also express our deep gratitude to the reviewer for his/her helpful suggestions.

PY - 2007/7/6

Y1 - 2007/7/6

N2 - 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.

AB - 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.

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

Abstract

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