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《Journal of Southwest China Normal University(Natural Science Edition)》 2006-01
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Computational Study on Reductive Coupling Reaction of Alkyne with Epoxide by Nickel Complex

LV Wen-yang,LI Ming,MENG Qing-xiSchool of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China  
The reductive coupling reaction of alkyne and epoxide has been investigated based on the density functional theory(DFT).All predicted structures appeared on the potential energy profile were optimized completely at the B3LYP/6-31G(d,p) level.Combining the results from each elementary step,that the overall of the reaction is exothermal can be seen.This reaction includes the intermediates of the four-membered ring and the six-membered ring.And it indicated from the calculations that the step of β-H reductive elimination was the rate-determinating step.The main product is the(2R)-4-hexylene-2-ol which is in agreement with the result.
【Fund】: 教育部重点研究项目(104263)
【CateGory Index】: O643.32
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【References】
Chinese Journal Full-text Database 1 Hits
1 LI Xin Department of Chemistry and Environmental Science,Chongqing University of Arts and Science,Yongchuan Chongqing 402168,China;A Study on Fermi Resonance with Density Functional Theory[J];西南大学学报(自然科学版);2008-09
【Co-references】
Chinese Journal Full-text Database 6 Hits
1 HU Wu-hong,XU Jian-huaThe Department of Chemistry and Environment Science,Yangtze Normal University,Fuling Chongqing 408003,China;Theoretical Study on Reaction of OH with C_2H_5Br by Density Functional Theory[J];西南大学学报(自然科学版);2007-09
2 LI Xin(Department of Chemistry and Environment Science,Chongqing University of Arts and Sciences,Chongqing 402168,China);The DFT Research on the Molecular Structure and Infrared Spectrum of o-Xylene[J];武汉大学学报(理学版);2007-02
3 HU Jing-dan,LI Quan(College of Chemistry and Materials Science,Sichuan Normal University,Chengdu 610066,Sichuan);DFT Study on Structures and Properties of 4-substituted Terminated Benzonic Acid Dimers[J];四川师范大学学报(自然科学版);2007-02
4 LV Wen-yang,LI Ming,MENG Qing-xiSchool of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China;Computational Study on Reductive Coupling Reaction of Alkyne with Epoxide by Nickel Complex[J];西南师范大学学报(自然科学版);2006-01
5 ZHAO, Yi-Xin CUI, Meng-Zhong TANG, Xiao-Zhen WANG, Shu-Guang* (School of Chemistry and Chemical Technology, Shanghai Jiaotong University, Shanghai 200240);DFT Investigation of Vibrational Spectra on a New Kind of Silane Compound Isomers[J];化学学报;2005-14
6 Du Dongmei; Fu Aiping; Zhou Zhengyu; Yu Qingsen (Department of Chemistry, Qufu Normal University, Qufu 273165) (School of Chemistry,Zhejiang University, Hangzhau 310027) (State Key Laboratory Crystal Materials Shandong University,Jinan 250100);Structures and Vibrational Frequencies of Pyruvic Acid: Density Functional Theory Study[J];化学物理学报;2000-04
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