SiC2P: A promising molecule with two stable cyclic isomers

Guang Hui Chen; Yi Hong Ding; Xu Ri Huang; Hong Xing Zhang; Ze Sheng Li; Chia Chung Sun

doi:10.1021/jp0211234

SiC₂P: A promising molecule with two stable cyclic isomers

Guang Hui Chen, Yi Hong Ding^*, Xu Ri Huang, Hong Xing Zhang, Ze Sheng Li, Chia Chung Sun

^*Corresponding author for this work

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

14 Citations (Scopus)

Abstract

The structures and isomerization of SiC₂P species are explored at various levels. Thirteen minima are located connected by 19 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest energy isomer is a linear form SiCCP 1 whose structure mainly resonates between |Si=C=C=P|· and |Si=C·-C≡P| with the former bearing somewhat more weight. The second and third low-lying isomers are cyclic cSiCCP 5 (with Si-C cross-bonding) at just 3.2 kcal/mol and cSiCPC 7 (with C-C cross-bonding) at 10.4 kcal/mol, respectively. All the three isomers 1, 5, and 7 possess considerable kinetic stability either toward isomerization or dissociation, and thus are expected to be observable. The calculated results are compared to those of the analogous molecules C₃N, SiC₂N, and C₃P. Implications in the interstellar and P-doped SiC vaporization processes are discussed.

Original language	English
Pages (from-to)	10408-10414
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	106
Issue number	43
DOIs	https://doi.org/10.1021/jp0211234
Publication status	Published - 31 Oct 2002
Externally published	Yes

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Chen, G. H., Ding, Y. H., Huang, X. R., Zhang, H. X., Li, Z. S., & Sun, C. C. (2002). SiC₂P: A promising molecule with two stable cyclic isomers. Journal of Physical Chemistry A, 106(43), 10408-10414. https://doi.org/10.1021/jp0211234

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title = "SiC2P: A promising molecule with two stable cyclic isomers",

abstract = "The structures and isomerization of SiC2P species are explored at various levels. Thirteen minima are located connected by 19 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest energy isomer is a linear form SiCCP 1 whose structure mainly resonates between |Si=C=C=P|· and |Si=C·-C≡P| with the former bearing somewhat more weight. The second and third low-lying isomers are cyclic cSiCCP 5 (with Si-C cross-bonding) at just 3.2 kcal/mol and cSiCPC 7 (with C-C cross-bonding) at 10.4 kcal/mol, respectively. All the three isomers 1, 5, and 7 possess considerable kinetic stability either toward isomerization or dissociation, and thus are expected to be observable. The calculated results are compared to those of the analogous molecules C3N, SiC2N, and C3P. Implications in the interstellar and P-doped SiC vaporization processes are discussed.",

author = "Chen, {Guang Hui} and Ding, {Yi Hong} and Huang, {Xu Ri} and Zhang, {Hong Xing} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2002",

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doi = "10.1021/jp0211234",

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T2 - A promising molecule with two stable cyclic isomers

AU - Chen, Guang Hui

AU - Ding, Yi Hong

AU - Huang, Xu Ri

AU - Zhang, Hong Xing

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2002/10/31

Y1 - 2002/10/31

N2 - The structures and isomerization of SiC2P species are explored at various levels. Thirteen minima are located connected by 19 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest energy isomer is a linear form SiCCP 1 whose structure mainly resonates between |Si=C=C=P|· and |Si=C·-C≡P| with the former bearing somewhat more weight. The second and third low-lying isomers are cyclic cSiCCP 5 (with Si-C cross-bonding) at just 3.2 kcal/mol and cSiCPC 7 (with C-C cross-bonding) at 10.4 kcal/mol, respectively. All the three isomers 1, 5, and 7 possess considerable kinetic stability either toward isomerization or dissociation, and thus are expected to be observable. The calculated results are compared to those of the analogous molecules C3N, SiC2N, and C3P. Implications in the interstellar and P-doped SiC vaporization processes are discussed.

AB - The structures and isomerization of SiC2P species are explored at various levels. Thirteen minima are located connected by 19 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest energy isomer is a linear form SiCCP 1 whose structure mainly resonates between |Si=C=C=P|· and |Si=C·-C≡P| with the former bearing somewhat more weight. The second and third low-lying isomers are cyclic cSiCCP 5 (with Si-C cross-bonding) at just 3.2 kcal/mol and cSiCPC 7 (with C-C cross-bonding) at 10.4 kcal/mol, respectively. All the three isomers 1, 5, and 7 possess considerable kinetic stability either toward isomerization or dissociation, and thus are expected to be observable. The calculated results are compared to those of the analogous molecules C3N, SiC2N, and C3P. Implications in the interstellar and P-doped SiC vaporization processes are discussed.

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DO - 10.1021/jp0211234

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VL - 106

SP - 10408

EP - 10414

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 43

ER -

SiC₂P: A promising molecule with two stable cyclic isomers

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