Density functional theory study on the mechanism and thermochemistry of olefins addition to nickel dithiolenes

Molecular Simulation

Volumn 37, Issue 10, 2011, Pages 813-823

  Sun, Li Li ^a,b   Zhang, Sheng Fei ^a,b   Qing Zhen, Han ^a   Yue Hong, Zhao ^a   Hao, Wen ^a  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

nickel dithiolenes; olefins; reaction mechanism; thermochemical property

Indexed keywords

ACTIVATION ENTHALPIES; CONCERTED REACTIONS; CONJUGATED DIENES; DITHIOLENE; ELECTRON WITHDRAWING GROUP; ELECTRON-DONATING GROUP; ONE-STEP PROCESS; PREFERENTIAL PATHWAYS; REACTION MECHANISM; THERMOCHEMICAL PROPERTIES; TWO-STEP PROCESS;

ACTIVATION ENERGY; ADDITION REACTIONS; BUTADIENE; DENSITY FUNCTIONAL THEORY; NICKEL; THERMOCHEMISTRY;

OLEFINS;

EID: 80052336670     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.557830     Document Type: Article

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