Formation Mechanism of Selane from the Reaction System of Selenium,Carbon Monooxide and Water

Chem. J. Chinese Universities ›› 2006, Vol. 27 ›› Issue (4): 708.

• Articles • Previous Articles Next Articles

Formation Mechanism of Selane from the Reaction System of Selenium,Carbon Monooxide and Water

LI Jing, QU Yong-Quan, HAN Ke-Li, LU Shi-Wei, HE Guo-Zhong

Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Received:2005-04-27 Online:2006-04-10 Published:2006-04-10
Contact: HAN Ke-Li,E-mail: klhan@dicp.ac.cn

Abstract

Abstract:

A detailed mechanism for the formation of selane(H₂Se) from Se-CO-H₂O system in the presence of triethylamine was studied by density functional theory calculations at the B3LYP/6-31G** level. The solvent effect is assessed by the CPCM method at the same level. The calculations suggest that the reaction proceeds through three transition states with energies barriers of 45.4, 8.4 and 19.9 kJ/mol in solvent tetrahydrofuran, respectively. The intermediate compound ［(HOOCSe^-)·(Base·H⁺)］, whose stability is close to that of the product, may coexist with amine salt of hydrogen selenide(［HSe^-］·［Base·H⁺］) and works as a reductant according to the results of theoretical calculations.

CLC Number:

O641

TrendMD:

LI Jing, QU Yong-Quan, HAN Ke-Li, LU Shi-Wei, HE Guo-Zhong. Formation Mechanism of Selane from the Reaction System of Selenium,Carbon Monooxide and Water[J]. Chem. J. Chinese Universities, 2006, 27(4): 708.

[1]	WEN Xia-Xia, NAN Shi-Bin, HUANG Ying, REN Tian-Rui, YAO Jian-Hua. Studies of Interaction Between GABA and Mutant GABAaR [J]. Chem. J. Chinese Universities, 2012, 33(12): 2708.
[2]	LI Zuo-Sheng, ZOU Lu-Yi, REN Ai-Min, FENG Ji-Kang. Theoretical Study of the Electronic Spectral Property of Firefly Oxyluciferin Analogues [J]. Chem. J. Chinese Universities, 2012, 33(12): 2757.
[3]	RAO Huan, YANG Wen-Hong, WANG Si-Miao, Kong Bin, LIU Wen-Zhi, LI Xiao-Xia, YANG Xiao-Zhen. Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes [J]. Chem. J. Chinese Universities, 2012, 33(12): 2727.
[4]	GAO Ting, HAN Bo, LI Hui, LI Hong-Zhi, LV Ying-Hua, SU Zhong-Min. Improving the Accuracy of Low Level Quantum Chemical Calculation for Absorption Energies Based on Least Squares Support Vector Machine [J]. Chem. J. Chinese Universities, 2012, 33(12): 2734.
[5]	GAO Si-Meng, HE Hai-Peng, DING Yi-Hong. Theoretical Studies on Small Sn/Pb Single-doped Al₄ Cluster [J]. Chem. J. Chinese Universities, 2012, 33(12): 2739.
[6]	MENG Su-Ci, YIN Xiu-Lian, MA Jing, XIE Ji-Min. Theoretical Studies on Solvent Effects and Intermolecular Interactions of Organic π-Conjugated Ligand in Solutions [J]. Chem. J. Chinese Universities, 2012, 33(11): 2492.
[7]	SU Man-Xiu, WANG Li-Feng, DAI Zhi-Jun, YUAN Zhe-Ming, BAI Lian-Yang. Primary Structural Characterizations of Polypeptide and Antimicrobial Peptides QSAM Modeling [J]. Chem. J. Chinese Universities, 2012, 33(11): 2526.
[8]	QIU Yi-Xiang, WANG Shu-Guang. Theoretical Investigations of Phosphine-stabilization on Gold Cluster ³⁺(R=Me, OMe, H, F, Cl, CN) [J]. Chem. J. Chinese Universities, 2012, 33(11): 2549.
[9]	PAN Xian-Chao, MEI Hu, XIE Jiang-An, LÜ Juan, WANG Qing, ZHANG Ya-Lan, TAN Wen. Prediction of TAP Binding Affinity of Peptide and Selection Specificity Using VHSE Descriptors [J]. Chem. J. Chinese Universities, 2012, 33(11): 2556.
[10]	FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung. Theoretical Investigation on the First Hyperpolarizabilities of M⁺@H₆Aza222M'^-·2MeNH₂(M,M'=Li,Na,K) Alkalides [J]. Chem. J. Chinese Universities, 2012, 33(10): 2320.
[11]	LIU Nan-Nan, DING Yi-Hong. Theoretical Studies on the Reaction Mechanism of the Cyclization and Dehydrogenation of Open Metallocene [J]. Chem. J. Chinese Universities, 2012, 33(10): 2303.
[12]	LIU Ying-Zhe, CAI Wen-Sheng, SHAO Xue-Guang. Molecular Dynamics Simulation of Hydrophobin Proteins on the Surface of Single-walled Carbon Nanotubes [J]. Chem. J. Chinese Universities, 2012, 33(09): 2013.
[13]	LIU Nan-Nan, DING Yi-Hong. Theoretical Studies on the Basicity of the Boron-substituted Zeolite Interacted by NH₃ [J]. Chem. J. Chinese Universities, 2012, 33(09): 2043.
[14]	LI Peng, ZHANG Heng-Jun, ZHU Dong-Xia, SHAN Guo-Gang, LIAO Yi, SU Zhong-Min. Synthesis and Photo-electricity Properties of Hydroxyphenyl-pyrimidine Beryllium(Ⅱ) Complex [J]. Chem. J. Chinese Universities, 2012, 33(09): 2056.
[15]	CHENG Fan-Sheng, ZHANG Mao-Qiu, CHENG Fan-Jie, SHENG Ji-Ping, CHEN Jing-Yu, ZHENG Yan-Yan, SHEN Lin. Structure Prediction and Molecular Docking Studies on the Inhibitory Effect of Several Hydrolyzate on a Novel Feruloyl Esterase [J]. Chem. J. Chinese Universities, 2012, 33(08): 1788.

Formation Mechanism of Selane from the Reaction System of Selenium,Carbon Monooxide and Water

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments