DFT Study on the Unsaturated Silylenoids H2C＝SiMBr (M＝Li, Na)

Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (16): 1573-1577. Previous Articles Next Articles

Original Articles

不饱和类硅烯H₂C＝SiMBr (M＝Li, Na)的DFT研究

李文佐*^,1, 宫宝安¹, 程建波¹,2, 肖翠平¹

(¹烟台大学化学生物理工学院烟台 264005)
(²吉林大学超分子结构与材料教育部重点实验室长春 130012)

投稿日期:2006-10-27 修回日期:2007-03-02 发布日期:2007-08-28
通讯作者: 李文佐

DFT Study on the Unsaturated Silylenoids H₂C＝SiMBr (M＝Li, Na)

LI Wen-Zuo*^,1; GONG Bao-An¹; CHENG Jian-Bo¹,2; XIAO Cui-Ping¹

(¹Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005)
(²Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012)

Received:2006-10-27 Revised:2007-03-02 Published:2007-08-28
Contact: LI Wen-Zuo

Abstract

The unsaturated silylenoids H₂C＝SiMBr (M＝Li, Na) were studied by using the DFT B3LYP method in conjunction with the 6-311G (d,p) basis set. Geometry optimization calculations indicate that each H₂C＝SiLiBr and H₂C＝SiNaBr has three equilibrium configurations in which the p-complexes are lowest in energy and are the most stable structures. The transition states for isomerization reactions of H₂C＝SiLiBr and H₂C＝SiNaBr were located and the energy barriers were calculated. For the most stable structures, the vibrational frequencies and infrared intensities were predicted.

Key words: unsaturated silylenoid H₂C＝SiMBr (M＝Li, Na), B3LYP, isomerization

Cite this article

LI Wen-Zuo*^,1; GONG Bao-An; CHENG Jian-Bo^1,2; XIAO Cui-Ping¹. DFT Study on the Unsaturated Silylenoids H₂C＝SiMBr (M＝Li, Na)[J]. Acta Chimica Sinica, 2007, 65(16): 1573-1577.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Yanrong Jia, Kai Xu, Yanying Zhao, Huagang Ni, Ying Wu, Min Xia. Research on Emission Behavior and Mechanofluorochromic Activity of Benzo[d]imidazoles with Region-isomerized Push-Pull Groups [J]. Acta Chimica Sinica, 2023, 81(12): 1716-1723.
[2]	Luocong Wang, Zhewei Li, Caiwei Yue, Peihuan Zhang, Ming Lei, Min Pu. Theoretical Study on the Isomerization Mechanism of Azobenzene Derivatives under Electric Field [J]. Acta Chimica Sinica, 2022, 80(6): 781-787.
[3]	Bo Wu, Chong Wang, Baolin Li, Chunru Wang. Light-driven Molecular Magnetic Switch for a Metallofullerene^※ [J]. Acta Chimica Sinica, 2022, 80(2): 101-104.
[4]	Qing-Ru Zhao, Ru Jiang, Shu-Li You. Ir-catalyzed Sequential Asymmetric Allylic Substitution/Olefin Isomerization for the Synthesis of Axially Chiral Compounds [J]. Acta Chimica Sinica, 2021, 79(9): 1107-1112.
[5]	Zhai Yali, Xu Wenjuan, Meng Xiangru, Hou Hongwei. Adjusting the Third-Order Nonlinear Optical Switch Performance Based on Azobenzene Derivatives [J]. Acta Chimica Sinica, 2020, 78(3): 256-262.
[6]	Shen Yanglin, Jin Junling, Duan Guangxiong, Xie Yunpeng, Lu Xing. Formation of Spindle-Like Ag₅₈ Cluster Induced by Isomerization of [Ag₁₄] [J]. Acta Chimica Sinica, 2020, 78(11): 1255-1259.
[7]	Zhang Shuo, Hou Zitong, Song Zihe, Su Xiaofeng, Wang Feng, Yu Yitao, Peng Dan, Cui Shiqi, Liu Yifan, Wang Jiarui, Song Jianjun. Zn/Ni Bimetallic Relay Catalysis: One Pot Intramolecular Cycloisomerization/Intermolecular Amidoalkylation Reaction toward Oxazole Derivatives [J]. Acta Chimica Sinica, 2019, 77(11): 1168-1172.
[8]	Guo Ni, Wang Bin, Liu Fengyi. Theoretical Design and Mechanistic Study on a Light-Driven Molecular Rotary Motor with B=N Axis [J]. Acta Chim. Sinica, 2018, 76(3): 196-201.
[9]	Guo Yu, Yao Yuan, Li Hui, He Lanlan, Zhu Zunwei, Yang Zhongzhi, Gong Lidong, Liu Cui, Zhao Dongxia. Theoretical Study on the Mechanism of Photosynthetic Oxygen Evolution by ABEEM/MM/MD and BS-DFT [J]. Acta Chim. Sinica, 2017, 75(9): 903-913.
[10]	Wang Hong, He Qiao, Tan Kai. A Theoretical Study of the Mechanism for Allylic Ether Isomerization [J]. Acta Chimica Sinica, 2013, 71(12): 1663-1667.
[11]	Yi Pinggui, Hou Bo, Wang Zhaoxu, Liu Zhengjun, Yu Xianyong, Xu Baiyuan. Study on the Aromaticity of Heterobenzenes C₅H₅X (X＝N, P, As, Sb, Bi) by Nucleus Independent Chemical Shifts (NICS) and Isomerization Stabilization Energies (ISE) [J]. Acta Chimica Sinica, 2013, 71(01): 126-132.
[12]	Tang Kan, Tao Huijin, Jiang Xinyu. Possible Reaction between Titanium(IV) and Hydrogen Peroxide in Acidic Condition: An ab-initio Study on Its Mechanism [J]. Acta Chimica Sinica, 2012, 70(19): 2091-2096.
[13]	Lei Yibo, Zhu Chaoyuan, Wen Zhenyi, Lin Sheng-Hsien. New Implementation of Semi-classical Dynamic Simulation on the Photoisomerization of cis- and trans-Isomers of Free Stilbene [J]. Acta Chimica Sinica, 2012, 70(17): 1869-1876.
[14]	Wang Qiong, Ma Haixia, Li Jizhen, Wei Hongjian, Fan Xuezhong. Theoretical Studies on the Relationships between Molecular Structure or Thermodecomposition Parameters and Impact Sensitivity of Azotetrazolate Nonmetallic Salts [J]. Acta Chimica Sinica, 2012, 70(05): 629-634 .
[15]	PEI Yu-Wei, LU Sheng-Lan, LI Wen-Zuo, GONG Bao-An, CHENG Jian-Bo, SUN Jia-Zhong. Theoretical Study on C₆F₅X^＋ (X＝Cl, Br, I, CH₃) Cations [J]. Acta Chimica Sinica, 2011, 69(20): 2527-2530.

不饱和类硅烯H₂C＝SiMBr (M＝Li, Na)的DFT研究

DFT Study on the Unsaturated Silylenoids H₂C＝SiMBr (M＝Li, Na)

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

不饱和类硅烯H2C＝SiMBr (M＝Li, Na)的DFT研究