Lithium cuprate coupling reactions: Evaluation of computational methods for determination of the reaction mechanisms

Journal of Physical Chemistry A

Volumn 114, Issue 14, 2010, Pages 5005-5015

  Pratt, Lawrence M ^a   Voit, Stewart ^a   Mai, Binh Khanh ^b   Nguyen, Bichlien H ^c  

^a FISK UNIVERSITY   (United States)

^b INSTITUTE FOR COMPUTATIONAL SCIENCE AND TECHNOLOGY   (Viet Nam)

^c VANDERBILT UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL HALIDES; CCSD; CHLOROMETHANE; CONCERTED ADDITION; COUPLING REACTION; CUPRATES; DENSITY FUNCTIONAL THEORY METHODS; EVALUATION OF COMPUTATIONAL METHODS; GAS-PHASE REACTIONS; MOLLER-PLESSET PERTURBATION THEORIES; OXIDATIVE ADDITIONS; RADICAL MECHANISM; REACTION MECHANISM; REDUCTIVE ELIMINATION; VINYL CHLORIDES; VINYL HALIDES;

ALKYLATION; CHEMICAL BONDS; CHLORINE COMPOUNDS; COMPUTATIONAL METHODS; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; LITHIUM; PERTURBATION TECHNIQUES; PHASE INTERFACES; REACTION INTERMEDIATES; REACTION KINETICS;

ADDITION REACTIONS;

DIMETHYLCUPRATE(I); ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 77950687127     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100076d     Document Type: Article

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