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^*

^*此作品的通信作者

化學系

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
卷	442
發行號	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.05.069
出版狀態	已發佈 - 2007 7月 6

ASJC Scopus subject areas

一般物理與天文學
物理與理論化學

存取文件

10.1016/j.cplett.2007.05.069

其它文件與鏈接

引用此

@article{c31bfda98a2f4144aa9466019819a37b,

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.",

year = "2007",

month = jul,

day = "6",

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

language = "English",

volume = "442",

pages = "35--41",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier BV",

number = "1-3",

}

TY - JOUR

T1 - Quantum-chemical calculations on a novel reaction mechanism of CNN with NO

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.

UR - https://www.scopus.com/pages/publications/34250648498

UR - https://www.scopus.com/pages/publications/34250648498#tab=citedBy

U2 - 10.1016/j.cplett.2007.05.069

DO - 10.1016/j.cplett.2007.05.069

M3 - Article

AN - SCOPUS:34250648498

SN - 0009-2614

VL - 442

SP - 35

EP - 41

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

摘要

ASJC Scopus subject areas

存取文件

其它文件與鏈接

指紋

引用此