β-Heteroatom versus β-hydrogen elimination: A theoretical study

Organometallics

Volumn 25, Issue 4, 2006, Pages 812-819

  Zhao, Haitao ^a   Ariafard, Alireza ^a   Lin, Zhenyang ^a  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CHEMICAL BONDS; HYDROGEN; OLEFINS; PALLADIUM; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

HALIDES; METAL DATIVE BONDS; PALLADIUM-CATALYZED REACTIONS;

ORGANOMETALLICS;

EID: 33644525016     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om050703v     Document Type: Article

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73. Solvent effects were considered for the reaction shown in Scheme 6 as suggested by one of the referees. Single-point energy calculations with the PCM method were done using methanol (ε = 32.63) as the solvent. The PCM calculations give a similar reaction barrier (9.4 kcal/mol).