Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N 3+CO

Zhi Gang Wei; Qian Shu Li; Shao Wen Zhang; Yan Bo Sun; Chia Chung Sun

doi:10.1016/j.theochem.2004.11.055

Quantum mechanical studies on the potential energy surface of the reactions ³NCN/³CNN+NO, ¹NNO+CN and ²N ₃+CO

Zhi Gang Wei^*
, Qian Shu Li
, Shao Wen Zhang
, Yan Bo Sun
, Chia Chung Sun

^*此作品的通讯作者

化学与化工学院

Beijing Institute of Technology
Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

11 引用（Scopus）

摘要

The doublet potential energy surface for the reactions ³NCN+NO, ³CNN+NO, ¹NNO+CN and ²N₃+CO is studied at the B3LYP/6-311G(d) and G2M(cc3) (single-point) levels of theory. For the reaction ³NCN+NO, the pathways ³NCN+NO⇌1 trans-ONNCN→2 cis-ONNCN→¹NNO+CN and ³NCN+NO⇌2 cis-ONNCN→¹NNO+CN are the major pathways. For the reaction ³CNN+NO, the pathway ³CNN+NO⇌3 trans-ONCNN→N₂+²CNO is the major pathway. For the reaction ¹NNO+CN, the pathways ¹NNO+CN⇌2 cis-ONNCN→³NCN+NO and ¹NNO+CN⇌2 cis-ONNCN→1 trans-ONNCN→³NCN+NO are the major pathways. For the reaction ²N₃+CO, the pathways ²N₃+CO⇌7 trans-OCNNN→N ₂+²NCO and ²N₃+CO⇌7 trans-OCNNN→8 cis-OCNNN→N₂+²NCO are the major pathways. In addition, the quartet potential energy surface for these reactions is also considered, but no favorable pathways can be found on it.

源语言	英语
页（从-至）	139-146
页数	8
期刊	Journal of Molecular Structure: THEOCHEM
卷	722
期	1-3
DOI	https://doi.org/10.1016/j.theochem.2004.11.055
出版状态	已出版 - 2 5月 2005

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10.1016/j.theochem.2004.11.055

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@article{bd1d15c926dc48cfb0ff4f801d71ebfa,

title = "Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N 3+CO",

abstract = "The doublet potential energy surface for the reactions 3NCN+NO, 3CNN+NO, 1NNO+CN and 2N3+CO is studied at the B3LYP/6-311G(d) and G2M(cc3) (single-point) levels of theory. For the reaction 3NCN+NO, the pathways 3NCN+NO⇌1 trans-ONNCN→2 cis-ONNCN→1NNO+CN and 3NCN+NO⇌2 cis-ONNCN→1NNO+CN are the major pathways. For the reaction 3CNN+NO, the pathway 3CNN+NO⇌3 trans-ONCNN→N2+2CNO is the major pathway. For the reaction 1NNO+CN, the pathways 1NNO+CN⇌2 cis-ONNCN→3NCN+NO and 1NNO+CN⇌2 cis-ONNCN→1 trans-ONNCN→3NCN+NO are the major pathways. For the reaction 2N3+CO, the pathways 2N3+CO⇌7 trans-OCNNN→N 2+2NCO and 2N3+CO⇌7 trans-OCNNN→8 cis-OCNNN→N2+2NCO are the major pathways. In addition, the quartet potential energy surface for these reactions is also considered, but no favorable pathways can be found on it.",

keywords = "Isomers, Mechanism, Potential energy surface",

author = "Wei, \{Zhi Gang\} and Li, \{Qian Shu\} and Zhang, \{Shao Wen\} and Sun, \{Yan Bo\} and Sun, \{Chia Chung\}",

year = "2005",

month = may,

day = "2",

doi = "10.1016/j.theochem.2004.11.055",

language = "English",

volume = "722",

pages = "139--146",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N 3+CO

AU - Wei, Zhi Gang

AU - Li, Qian Shu

AU - Zhang, Shao Wen

AU - Sun, Yan Bo

AU - Sun, Chia Chung

PY - 2005/5/2

Y1 - 2005/5/2

N2 - The doublet potential energy surface for the reactions 3NCN+NO, 3CNN+NO, 1NNO+CN and 2N3+CO is studied at the B3LYP/6-311G(d) and G2M(cc3) (single-point) levels of theory. For the reaction 3NCN+NO, the pathways 3NCN+NO⇌1 trans-ONNCN→2 cis-ONNCN→1NNO+CN and 3NCN+NO⇌2 cis-ONNCN→1NNO+CN are the major pathways. For the reaction 3CNN+NO, the pathway 3CNN+NO⇌3 trans-ONCNN→N2+2CNO is the major pathway. For the reaction 1NNO+CN, the pathways 1NNO+CN⇌2 cis-ONNCN→3NCN+NO and 1NNO+CN⇌2 cis-ONNCN→1 trans-ONNCN→3NCN+NO are the major pathways. For the reaction 2N3+CO, the pathways 2N3+CO⇌7 trans-OCNNN→N 2+2NCO and 2N3+CO⇌7 trans-OCNNN→8 cis-OCNNN→N2+2NCO are the major pathways. In addition, the quartet potential energy surface for these reactions is also considered, but no favorable pathways can be found on it.

AB - The doublet potential energy surface for the reactions 3NCN+NO, 3CNN+NO, 1NNO+CN and 2N3+CO is studied at the B3LYP/6-311G(d) and G2M(cc3) (single-point) levels of theory. For the reaction 3NCN+NO, the pathways 3NCN+NO⇌1 trans-ONNCN→2 cis-ONNCN→1NNO+CN and 3NCN+NO⇌2 cis-ONNCN→1NNO+CN are the major pathways. For the reaction 3CNN+NO, the pathway 3CNN+NO⇌3 trans-ONCNN→N2+2CNO is the major pathway. For the reaction 1NNO+CN, the pathways 1NNO+CN⇌2 cis-ONNCN→3NCN+NO and 1NNO+CN⇌2 cis-ONNCN→1 trans-ONNCN→3NCN+NO are the major pathways. For the reaction 2N3+CO, the pathways 2N3+CO⇌7 trans-OCNNN→N 2+2NCO and 2N3+CO⇌7 trans-OCNNN→8 cis-OCNNN→N2+2NCO are the major pathways. In addition, the quartet potential energy surface for these reactions is also considered, but no favorable pathways can be found on it.

KW - Isomers

KW - Mechanism

KW - Potential energy surface

UR - https://www.scopus.com/pages/publications/18144369623

U2 - 10.1016/j.theochem.2004.11.055

DO - 10.1016/j.theochem.2004.11.055

M3 - Article

AN - SCOPUS:18144369623

SN - 0166-1280

VL - 722

SP - 139

EP - 146

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N 3+CO

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Quantum mechanical studies on the potential energy surface of the reactions ³NCN/³CNN+NO, ¹NNO+CN and ²N ₃+CO