title: Theoretical study of the hydroboration reaction of cyclopropane with borane.
abstract: The hydroboration of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a three-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667, India.
authors.forename: Satya Prakash
authors.initials: SP
authors.lastname: Singh
authors.forename: Pompozhi Protasis
authors.initials: PP
authors.lastname: Thankachan
mesh_terms: D001880:Boranes / Q000737:chemistry*; D002236:Carbohydrate Conformation; D003198:Computer Simulation; D003521:Cyclopropanes / Q000737:chemistry*; D008956:Models, Chemical
chemical_list: D001880:Boranes; D003521:Cyclopropanes; C030797:cyclopropane