J. Phys. Chem. A, 2012, 116 (1), pp 333–346, Publication Date (Web): November 16, 2011
Stewart F. Parker*†, David Siegel‡, Neil G. Hamilton‡, Josef Kapitán‡, Lutz Hecht‡, and David Lennon‡
† ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, United Kingdom
‡ Department of Chemistry, Joseph Black Building, University of Glasgow, Glasgow, G12 8QQ, United Kingdom
Abstract
A recent in situ infrared study on the selective hydrogenation of C5 dienes and monoenes over a Pd/Al2O3 catalyst reported incomplete vibrational assignments for some of the reagents, intermediates, and products encountered in that study. This work uses a combination of infrared absorption spectroscopy, Raman, and inelastic neutron scattering to characterize the vibrational spectra of pentane, 1-pentene, cis- and trans-2-pentene, cis- and trans-1,3-pentadiene, 1,4-pentadiene, cyclopentane, and cyclopentene. Ab initio calculations of the potential energy surface, geometry, and vibrational transition energies were performed and simulations of the vibrational spectra compared to the experimental data.
Authors present complete vibrational assignments for the majority of the molecules.
No comments:
Post a Comment