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期刊=Chinese Journal of Chemistry

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Quantum chemical study on the thermal rearrangements of HNCRCR'CO: 《Chinese Journal of Chemistry》1996年第2期105-108,共4页LI,Yong-Hong HONG,San-GuoDepartment of Chemistry,Jiangxi Normal University,Nanchang,Jiangxi 330017,China; Project supported by the Natural Science Foundation of Jiangxi Province,China.; MINDO/3 molecular orbital theory has been used to study the thermal rearrangements of HNCRCR'CO.The results obtained show that the activation energy of this rearrangement depends on the migrating group R and the group...; 关键词：Thermal rearrangement MINDO/3 MO method transition state intrinsic reaction coordinate (IRC)

A quantum chemical study on the mechanism of the consecutive addition of HCN to propionitrile: 《Chinese Journal of Chemistry》1994年第6期490-494,共5页HONG, San-Guo WANG, Sheng Department of Chemistry, Jiangxi Normal University, Nanchang, Jiangxi 330027, China; Project supported by the National Natural Science Foundation of Jiangxi Province.; MINDO/3 MO method has been used to study the mechanism of the consecutive addition of HCN to propionitrile. The results obtained for the first five steps show that the reaction is exothermic, and step 1 is the rate d...; 关键词：MINDO/3 method transition state the intrinsic reaction coordinate(IRC).

Theoretical studies on ammonia oxide and its unimolecular reactions: 《Chinese Journal of Chemistry》1990年第5期405-411,共2页HAN,Yun-Zhu ZHU,De-Zhong Department of Chemistry,Liaocheng Teachers Coilege,Liaocheng ShandongZHAO,Cheng-Da Department of Chemistry,Northeast Normal University,Changchun; This work was supported by the National Natural Science Foundation of China.; The unimolccular reactions of ammonia oxide H_3NO,isomerization and dehydrogenation, are investigated by ab initio MO calculations with the 4-31G basis set.The geometries and energies of the reactant,transition states...; 关键词：IRC Theoretical studies on ammonia oxide and its unimolecular reactions MODE

Theoretical studies on silathione and its unimolecular reactions: 《Chinese Journal of Chemistry》1990年第3期215-221,共2页HAN,Yun-Zhu Department of Chemistry,Liaocheng Teachers CollegeZHAO,Cheng-Da Department of Chemistry,Northeast Normal University,Changchun 130024; This work was supported by the National Natural Science Foundation of China.; The unimolecular reactions of silathione:(a)dehydrogenation,(b)trans-isomerization, (c)cis-isomerization,are investigated by ab initio MO calculations using RHF/4-31G basis set.The geometries and energies of the react...; 关键词：FIGURE SHOW IRC Theoretical studies on silathione and its unimolecular reactions

Keyword Index to 1989: 《Acta Chimica Sinica English Edition》1989年第6期572-575,共1页; 关键词：IRC MS ab HCI Keyword Index to 1989

The IRC method in chemical reactions: Reaction ergodography for the addition of LiH to acetylene: 《Acta Chimica Sinica English Edition》1989年第2期122-129,共1页ZHAO Cheng-Da CHEN Bin HUANG Jing-An; The ab initio calculation have been performed on the addition of LiH to acetylene at RHF/ 3-21G basis set. The geometries and energies of the isolated reactant. molecular complex. transition state and product have bee...; 关键词：Reaction ergodography for the addition of LiH to acetylene The IRC method in chemical reactions IRC LIH

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