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Ionization potentials of nitriles — Photoelectron spectra of succinonitrile and glutaronitrile

Title:

Ionization potentials of nitriles — Photoelectron spectra of succinonitrile and glutaronitrile

Muchall, Heidi M. and Werstiuk, Nick H. (2006) Ionization potentials of nitriles — Photoelectron spectra of succinonitrile and glutaronitrile. Canadian Journal of Chemistry, 84 (9). pp. 1124-1131. ISSN 0008-4042

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Official URL: http://dx.doi.org/10.1139/V06-141

Abstract

The He(I) photoelectron spectra of succinonitrile (1) and glutaronitrile (2), both with extensive overlap of ionization bands in the low-energy region, are reported. To assign ionizations, we studied the conformational behaviour and resulting ionization energy dependence of 1 and 2 computationally with the B3LYP/6-31+G(d) model chemistry based on the fact that it reliably reproduces the ionization potentials of eleven mono- and di-nitriles, both saturated and unsaturated. The correlation of proton affinities with observed ionization potentials of 1, 2, and malononitrile establishes the orbital sequence of four C≡N π orbitals followed by two nitrogen lone pair orbitals as the highest occupied molecular orbitals for all three compounds.

Divisions:Concordia University > Faculty of Arts and Science > Chemistry and Biochemistry
Item Type:Article
Refereed:Yes
Authors:Muchall, Heidi M. and Werstiuk, Nick H.
Journal or Publication:Canadian Journal of Chemistry
Date:September 2006
Funders:
  • Natural Sciences and Engineering Research Council of Canada
Keywords:photoelectron spectrum, ionization potential, conformational dependence, nitrile, DFT
ID Code:6762
Deposited By:DANIELLE DENNIE
Deposited On:12 Jul 2010 16:34
Last Modified:08 Dec 2010 18:09
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