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

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

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

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	139-146
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	722
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2004.11.055
Publication status	Published - 2 May 2005

Keywords

Isomers
Mechanism
Potential energy surface

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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 B.V.",

number = "1-3",

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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

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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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