Ab initio study of the insertion reactions of Sc+(D-1) with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4

摘要

The mechanism of scandium cation Sc+(D-1) insertion into HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4 has been investigated by ab initio molecular theory. All these reactions involve the initial formation of intermediate complexes followed by an H-atom migration process via a transition state to insertion products. The Sc+(D-1) insertion into eight compound reactions indicate that (i) the reaction with hydride of the right-hand group is more exothermic than that of the left-hand group and has a lower barrier, and (ii) the reaction with the second-row hydride has a lower overall barrier and is less exothermic than with the first-row hydride. (c) 2005 Wiley Periodicals, Inc.