Quantum chemical study on influence of substituents and solvents in reaction complexing ethylene with nickel dithiolene

Molecular Simulation

Volumn 34, Issue 6, 2008, Pages 631-636

  Han, Qing Zhen ^a,b   Zhao, Yue Hong ^a   Wen, Hao ^a  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Activation energy; Rate constant; Solvent effects; Substituent effects

Indexed keywords

ACTIVATION ENERGY; CHLORINE COMPOUNDS; ETHYLENE; HYDROGEN; NICKEL; NICKEL ALLOYS; NONMETALS; OLEFINS; QUANTUM CHEMISTRY; REACTION RATES; SEPARATION; SOLVENTS;

B3LYP METHOD; CHEMICAL DYNAMICS; COMPLEXING; DITHIOLENE; ELECTRON-DONATING ABILITY; ELECTRON-WITHDRAWING ABILITY; MOLECULAR DIPOLE MOMENTS; ONSAGER MODEL; POLAR SOLVENTS; PRODUCT-RATE; QUANTUM CHEMICAL STUDIES; RATE CONSTANT; RATE-DETERMINING STEP; REACTION MECHANISMS; REACTION RATE CONSTANTS; SEPARATION PROCESSES; SOLVENT EFFECTS; SOLVENT POLARITY; SOLVENT SELECTION; SUBSTITUENT EFFECTS; TRANSITION STATES; TWO-STEP PROCESSES;

RATE CONSTANTS;

EID: 49549089096     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802036021     Document Type: Article

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