IRC

作品数:373被引量:435H指数:9
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  • 期刊=Chemical Research in Chinese Universitiesx
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A Theoretical Studies on the Thermolysis Mechanism of α-Aminonitrile
《Chemical Research in Chinese Universities》1992年第4期480-482,共3页HONG San-guo and LI Fu-quan (Department of Chemistry, Jiangxi Normal University, Nanchang, 330027)FU Xiao-yuan (Department of Chemistry, Beijing Normal University, Beijing, 100875) 
Supported by the National Natural Science Foundation of China ; Jiangxi Province.
Introduction α-Aminonitrile(or aminoacetonitrile) is a kind of reactive bioorganic molecules, and it may exist in insterstellar clouds. its importance lies in that a-aminonitrile may play a role in the generation of ...
关键词:THERMOLYSIS α-Aminonitrile Transition state IRC path 
Ab initio Study on the Tautomerization Mechanism and the Kinetics of Formamide
《Chemical Research in Chinese Universities》1991年第3期167-171,共5页Su Zhongmin, Cui Ruihai, Lin Xianjie and Zhao Chengda (Department of Chemistry, Northeast Normal University, Changchun) 
The tautomerism of formamide has been investigated by ab initio calculation using RHF/4-31G basis set. The change in some physical properties along the reaction path is presented. In the study of molecular reaction ki...
关键词:Ab initio IRC analysis FORMAMIDE 
Ab Initio Study on the Tautomerism of Thioformamide Between Its Thione and Thiol Forms
《Chemical Research in Chinese Universities》1991年第3期201-203,共3页Zhao Chengda, Chen Xiaofeng and Chen Bin (Department of Chemistrty, Northeast Normal University, Changchun) 
Supported by the National Natural Science Foundation of China
Introduction Thioformamide plays an important role in the organic and biochemical processes. Up to now, there are some reports on the static state study of its thione and thiol form tautumors, but few papes on the mec...
关键词:Ab initio IRC Thioformamide TAUTOMERISM 
Ab Initio Study of the Dehydrogcnation of Methylenimine
《Chemical Research in Chinese Universities》1990年第2期135-140,共6页Chen Bin, Zhao Chengda and Fu Qiang (Department of Chemistry, Northeast Normal University, Changchun) 
The ab initio calculations were performed by the intrinsic reaction coordinated(IRC) method for the reaction paths of the dehydrogenations of methylenimine. We determined the geometries and energies of the transition ...
关键词:Ab initio IRC Mode-selective Methvlcnimine 
Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene
《Chemical Research in Chinese Universities》1989年第4期325-330,共6页Chen Bin, Zhao Chengda, Fu Qiang and Huang Jingan (Deparment of Chemistry, Northeast Normal University, Changchun) 
This work was supported by the State Natural Science Foundation of China
The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method. The results show that...
关键词:ab initio IRC analysis mode-select 
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