Structure and Reaction Path of \[Si, O, C, P\] Radical

Journal of Liaoning Petrochemical University ›› 2009, Vol. 29 ›› Issue (4): 7-11.

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Structure and Reaction Path of \[Si, O, C, P\] Radical

ZHANG Feng-hua¹, WANG Chan², LI Fei^1*, LIU Hui-ling³

1.School of Chemistry and Materials Science, Liaoning University of Petroleum & Chemical Technology, Fushun  Liaoning 113001, P.R.China; 2.Academic Affairs office, Liaoning University of Petroleum & Chemical Technology,  Fushun Liaoing 113001, P.R.China; 3.State Key Laboratory of Theoretical and Computational Chemistry,  Institute of Theoretical Chemistry, Jilin University, Changchun Jilin 130021, P.R.China

Received:2009-04-12 Published:2009-12-25 Online:2017-07-05

[Si,O,C,P]自由基的结构和生成路径

张凤华¹,王婵²,李飞^1*,刘慧玲³

1.辽宁石油化工大学化学与材料科学学院,辽宁抚顺113001;2.辽宁石油化工大学教务处,辽宁抚顺113001;
3.吉林大学理论化学研究所,理论化学计算国家重点实验室,吉林长春130021

作者简介:张凤华(1980-),女,陕西渭南市,讲师,硕士
基金资助:
辽宁省教育厅资助项目(2008S141)

Abstract

Abstract: The structure and reaction path of the doublet \[Si, O, C, P\] radical were explored by density functional theory and ab initio levels. Thirteen isomers connected by 15 interconversion transition states are located at the B3LYP/6-311G(d) level. At the QCISD/6-311G(d) level, one cyclic O-cCSiP5 and two bent isomers OSiCP1 and SiCPO3 are stable isomers. The bonding nature of the three isomers and the reaction path of isomers 1 and 5 were analyzed. The predicted structure and reaction path are expected to be informative for the identification of \[Si, O, C, P\] in the laboratory and space detectation.

Key words: Structure , \[Si, O, C, P\] radical , Reaction path

摘要： 在密度泛函和从头算的理论下,研究了双重态[Si,O,C,P]自由基的结构和生成路径。在B3LYP/6
-311G(d)水平下,计算得到13个异构体和15个过渡态。在QCISD/6-311G(d)水平下,环状结构的O-cCSiP5
和两个弯曲的异构体OSiCP1和SiCPO3是动力学稳定的异构体。三个异构体的价键结构和异构体1和5可能的生
成路径被讨论。预测的结构和生成路径对[Si,O,C,P]自由基将来的实验室制备和星际探测具有帮助作用。

关键词: 结构 , [Si,O,C,P]自由基 , 生成路径

ZHANG Feng-hua, WANG Chan, LI Fei, LIU Hui-ling. Structure and Reaction Path of \[Si, O, C, P\] Radical[J]. Journal of Liaoning Petrochemical University, 2009, 29(4): 7-11.

张凤华,王婵,李飞,刘慧玲. [Si,O,C,P]自由基的结构和生成路径[J]. 辽宁石油化工大学学报, 2009, 29(4): 7-11.

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Structure and Reaction Path of \[Si, O, C, P\] Radical

[Si,O,C,P]自由基的结构和生成路径

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