Spectroscopic identification of Y(C4H6) isomers formed by yttrium-mediated C-H bond activation of butenes
Kim, Jong Hyun
Content Files
1936.pdf
710512.pptx
Loading…
Download Files
Loading…
Download Counts (All Files)
Loading…
Edit File
Loading…
Permalink
https://hdl.handle.net/2142/91358
Description
Title
Spectroscopic identification of Y(C4H6) isomers formed by yttrium-mediated C-H bond activation of butenes
Author(s)
Kim, Jong Hyun
Contributor(s)
Yang, Dong-Sheng
Issue Date
2016-06-20
Keyword(s)
Ions
Date of Ingest
2017-01-26T21:40:30Z
Abstract
Y(C$_{4}$H$_{6}$) was observed from the reactions of laser-vaporized Y atom with 1-butene (CH$_{2}$=CHCH$_{2}$CH$_{3}$) and iso-butene (CH$_{2}$=C(CH$_{3}$)$_{2}$) in a pulsed molecular beam source, and its structural isomers were investigated with mass-analyzed threshold ionization spectroscopy combined with electronic structure calculations and spectral simulations. Y(C$_{4}$H$_{6}$) was identified as a five-membered metallacycle [Y(CH$_{2}$-CH=CH-CH$_{2}$)] from the Y + 1-butene reaction and a tetrahedral structure [YC(CH$_{2}$)$_{3}$] from the Y + iso-butene reaction. The metallacycle has a C$_{s}$ structure with Y binding to the two terminal carbon atoms, whereas the tetrahedron has C$_{3v}$ symmetry with Y binding to the tertiary carbon atom of trimethylenemethane. Both isomers have a doublet ground state with the highest molecular orbital being largely a Y 5s character. Ionization removes the metal based electron, and the resultant singlet ion has a similar structure to the neutral complex. However, the adiabatic ionization energy [46309(5) cm$^{-1}$] of the tetrahedron is considerably higher than that [43473(5) cm$^{-1}$] of the cyclic structure.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
1936.pdf
710512.pptx
