DFT and ONIOM study on the alkylation of the lithium enolate in solution: Microsolvation cluster models for CH2=CHOLi + CH3Cl + (THF)0-6

Theoretical Chemistry Accounts

Volumn 130, Issue 2-3, 2011, Pages 323-331

  Ando, Kaori ^a   Morokuma, Keiji ^b,c  

^a GIFU UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c EMORY UNIVERSITY   (United States)

Author keywords

Alkylation of lithium enolate; DFT calculations; ONIOM study; Solvent effect

Indexed keywords

EID: 81555203468     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0981-1     Document Type: Article

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