title: Theoretical studies on reductive etherification reactions between aromatic aldehydes and alcohols.
abstract: The mechanism of reductive etherification reactions between aromatic aldehydes and alcohols has been investigated with the DFT(B3LYP)/6-31G method. One or two BH(3) molecules have been used to simulate the role of the catalyst and reducing agent. The solvent effects of the title reactions have been studied by the PCM model. It is found that the reactions between aromatic aldehydes and primary, secondary, and tertiary alcohols can proceed more easily in a polar solvent such as acetonitrile. The results provide evidence in theory to broaden the applications of reductive etherification reactions for the optimization of the radiochemical synthesis process of (18)F-labeled ether radiotracers.
authors.affiliation: Department of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
authors.forename: Hong-Mei
authors.initials: HM
authors.lastname: Jia
authors.forename: De-Cai
authors.initials: DC
authors.lastname: Fang
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheunemann