dc.creator Woon, D. E. en_US dc.creator Dunning, Thom H., Jr. en_US dc.date.accessioned 2011-07-12T17:29:24Z dc.date.available 2011-07-12T17:29:24Z dc.date.issued 2011 en_US dc.identifier 2011-RI-12 en_US dc.identifier.uri http://hdl.handle.net/1811/49385 dc.description Author Institution: Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801 en_US dc.description.abstract A structure was recently reported by Flory et al. \textbf{132}, 17186 (2010).} for methyl zinc hydride, HZnCH$_3$, a molecule that may be formed via the direct insertion of Zn into one of the CH bonds of methane. The experiments were not able to demonstrate the formation pathway conclusively. The structures, bond energies, and other properties of HZnCH$_3$, ZnH, and ZnCH$_3$ were determined with high level coupled-cluster theory and multireference configuration interaction calculations in order to better understand the nature of the chemistry of HZnCH$_3$. The Zn--H and Zn--C bonds in HZnCH$_3$($X^1A_1$) were found to be formed through recoupling the 4s$^2$ pair of Zn($^1$S) in a manner that is very similar to the bonding in HBeCH$_3$ and other compounds where the 2s$^2$ pair of Be is recoupled. Various formation pathways were characterized, such as the analogous family of exchange reactions H~+~CH$_4$ $\rightarrow$ CH$_4$~+~H, Zn~+~CH$_4$ $\rightarrow$ ZnCH$_3$~+~H, and Be~+~CH$_4$ $\rightarrow$ BeCH$_3$~+~H. Direct insertion may involve an intersystem crossing from the Zn($^3$P)~+~CH$_4$ triplet surface to the singlet surface, which has been explored. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title A QUANTUM CHEMICAL STUDY OF THE STRUCTURE AND CHEMISTRY OF HZnCH$_3$, A TRANSITION METAL COMPOUND WITH 4s$^2$ RECOUPLED PAIR BONDING en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
﻿

### Files in this item

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.