Are There Two Different Geometric Isomers of the O=C=N=C=O Cation?

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Title:Are There Two Different Geometric Isomers of the O=C=N=C=O Cation?
Creators:
Tureček, František
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 66, 7, pp. 1038-1046
Uncontrolled Keywords:Mass spectrometry, <i>Ab initio</i> calculations, DFT, Ion structure, Ion enthalpy of formation, C<sub>2</sub>NO<sub>2</sub> cation, Heterocumulenes

Abstract

Re-examination of the O=C=N=C=O<sup>+</sup> cation reported previously by Eberlin <i>et al.</i> (<i>J. Chem. Soc., Perkin Trans. 2</i> <strong>1997</strong>, 2347) yielded a single local minimum for the <i>C</i><sub>2v</sub> bent structure (<strong>1a</strong>). The <i>D</i><sub>∞h</sub> linear structure (<strong>1b</strong>) reported previously as a local minimum was found to be a second-order stationary point that, upon slight geometry perturbation, collapsed to a <i>C</i><sub>2v</sub> transition state (<strong>1c</strong>) for degenerate inversion of the N-C-N angle in <strong>1a</strong>. The ion enthalpy of formation was obtained from the enthalpies of three reactions as ∆<i>H</i><sub>f,298</sub>(<strong>1a</strong>) = 718 ± 6 kJ mol<sup>-1</sup>. <p>

Title:Are There Two Different Geometric Isomers of the O=C=N=C=O Cation?
Creators:
Tureček, František
Uncontrolled Keywords:Mass spectrometry, <i>Ab initio</i> calculations, DFT, Ion structure, Ion enthalpy of formation, C<sub>2</sub>NO<sub>2</sub> cation, Heterocumulenes
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:66
Number:7
Page Range:pp. 1038-1046
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20011038UNSPECIFIED
ID Code:1841
Item Type:Article
Deposited On:06 Feb 2009 17:13
Last Modified:06 Feb 2009 16:13

Citation

Tureček, František (2001) Are There Two Different Geometric Isomers of the O=C=N=C=O Cation? Collection of Czechoslovak Chemical Communications, 66 (7). pp. 1038-1046. ISSN 0010-0765

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