title: A computational study of lithium cuprate mixed aggregates.
abstract: Lithium dialkylcuprates may potentially form mixed aggregates with many species in solution. Those include excess alkyllithium used to prepare the cuprate, lithium halide, and lithium cyanide from cuprate preparation and from coupling reactions with alkyl halides, higher order cuprates, and species resulting from incomplete cuprate reactions. The M06 DFT method was used to elucidate the structures and energies of formation of potential mixed aggregates. A comparison was made to available experimental data.
authors.affiliation: Department of Organic Chemistry, University of Science, Vietnam National University , 227 Nguyen Van Cuu, District 5, Ho Chi Minh City, Vietnam.
authors.forename: Chau Nguyen Duy
authors.initials: CN
authors.lastname: Khiem
authors.forename: Le Ngoc
authors.initials: le N
authors.lastname: Thach
authors.forename: Takanori
authors.initials: T
authors.lastname: Iwasaki
authors.forename: Nobuaki
authors.initials: N
authors.lastname: Kambe
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Boguslavskiy
authors.forename: Lawrence M
authors.initials: LM
authors.lastname: Pratt