C4N: The first CnN radical with stable cyclic isomers

Y. H. Ding; J. L. Liu; X. R. Huang; Z. S. Li; C. C. Sun

doi:10.1063/1.1351884

C₄N: The first C_nN radical with stable cyclic isomers

Y. H. Ding^*
, J. L. Liu
, X. R. Huang
, Z. S. Li
, C. C. Sun

^*Corresponding author for this work

Jilin University

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

18 Citations (Scopus)

Abstract

The complex potential-energy surface of the still unknown interstellar molecule C₄N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.

Original language	English
Pages (from-to)	5170-5179
Number of pages	10
Journal	Journal of Chemical Physics
Volume	114
Issue number	12
DOIs	https://doi.org/10.1063/1.1351884
Publication status	Published - 22 Mar 2001
Externally published	Yes

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title = "C4N: The first CnN radical with stable cyclic isomers",

abstract = "The complex potential-energy surface of the still unknown interstellar molecule C4N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.",

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year = "2001",

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doi = "10.1063/1.1351884",

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T2 - The first CnN radical with stable cyclic isomers

AU - Ding, Y. H.

AU - Liu, J. L.

AU - Huang, X. R.

AU - Li, Z. S.

AU - Sun, C. C.

PY - 2001/3/22

Y1 - 2001/3/22

N2 - The complex potential-energy surface of the still unknown interstellar molecule C4N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.

AB - The complex potential-energy surface of the still unknown interstellar molecule C4N is theoretically investigated at the B3LYP/6-311G(d) level. Thirteen minimum isomers, cage-like structures and 23 intercon-version transition states are located. For the most relevant isomers and transition states, further geometrical optimization is performed at the QCISD/6-311G9d) level followed by single-point energetic calculations at the MP4SDTQ, QCISD(T), and CCSD(T) levels with the 6-311G(2df) basis set.

UR - https://www.scopus.com/pages/publications/0035932173

U2 - 10.1063/1.1351884

DO - 10.1063/1.1351884

M3 - Article

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VL - 114

SP - 5170

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

C₄N: The first C_nN radical with stable cyclic isomers

Abstract

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