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A calculational and ultraviolet photoelectron spectroscopic study of distorted amides

Title:

A calculational and ultraviolet photoelectron spectroscopic study of distorted amides

Werstiuk, Nick H and Muchall, Heidi M. and Roy, C.D. and Ma, J. and Brown, R.S. (1998) A calculational and ultraviolet photoelectron spectroscopic study of distorted amides. Canadian Journal of Chemistry, 76 (6). pp. 672-677. ISSN 0008-4042

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Official URL: http://dx.doi.org/10.1139/cjc-76-6-672

Abstract

Distorted amides 3,4-dihydro-2-oxo-1,4-ethanoquinoline (1a), 3,4-dihydro-2-oxo-1,4-propanoquinoline (1b), 3,3,4,5-tetrahydro-2-oxo-1,5-ethanobenzazepine (1c), and 3,3,4,5-tetrahydro-2-oxo-1,5-propanobenzazepine (1d) and the model compounds 2,N-dimethyl-acetanilide (2a), 2,N,N-trimethylaniline (3), and benzoquinuclidine (4) have been studied calculationally and with He(I) ultraviolet photoelectron spectroscopy. We find good agreement between experimentally obtained ionization energies for 1b, 1c, 1d, 2a, 3, and 4 and values calculated with HAM/3 using the equilibrium geometries obtained at the HF/6-31G** level of theory. An excellent correlation between experimental ionization energies and orbital energies from Becke3LYP/6-31+G* calculations led to the characterization of the highest occupied molecular orbitals for these compounds and for 1a, whose photoelectron spectrum could not be obtained due to its reactivity in the solid state.

Divisions:Concordia University > Faculty of Arts and Science > Chemistry and Biochemistry
Item Type:Article
Refereed:Yes
Authors:Werstiuk, Nick H and Muchall, Heidi M. and Roy, C.D. and Ma, J. and Brown, R.S.
Journal or Publication:Canadian Journal of Chemistry
Date:June 1998
Funders:
  • Natural Sciences and Engineering Research Council of Canada
Keywords:distorted amides, He(I) photoelectron spectroscopy, Becke3LYP, molecular orbitals
ID Code:6769
Deposited By:DANIELLE DENNIE
Deposited On:13 Jul 2010 10:57
Last Modified:08 Dec 2010 18:08
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