Substituted oximes and furoxans as precursors to unstable nitrile oxides. Electronic and geometric structures by ultraviolet photoelectron spectroscopy, infrared spectroscopy and ab initio calculations

T. Pasinszki, N. P C Westwood

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The relationship between dihaloformaldoximes and disubstituted furoxans as transient nitrile oxide generators in the gas phase is discussed. HeI photoelectron and mid-infrared spectroscopy are used, for the first time, to obtain spectra of the oxime and furoxan precursors, and of the thermolysis products, the substituted nitrile oxides. Assessment of the structures for these three apparently disparate groups of compounds is assisted by conventional ab initio calculations, and also by calculations employing density functional theory.

Original languageEnglish
Pages (from-to)161-169
Number of pages9
JournalJournal of Molecular Structure
Volume408-409
DOIs
Publication statusPublished - Jun 1 1997

Fingerprint

Ultraviolet photoelectron spectroscopy
Photoelectron Spectroscopy
Nitriles
Oximes
nitriles
ultraviolet spectroscopy
Oxides
Infrared spectroscopy
Spectrum Analysis
infrared spectroscopy
photoelectron spectroscopy
electronic structure
Thermolysis
oxides
Photoelectrons
Density functional theory
photoelectrons
generators
Gases
vapor phases

Keywords

  • Furoxans
  • Nitfile oxides
  • Oximes
  • Spectroscopy
  • Theory

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "The relationship between dihaloformaldoximes and disubstituted furoxans as transient nitrile oxide generators in the gas phase is discussed. HeI photoelectron and mid-infrared spectroscopy are used, for the first time, to obtain spectra of the oxime and furoxan precursors, and of the thermolysis products, the substituted nitrile oxides. Assessment of the structures for these three apparently disparate groups of compounds is assisted by conventional ab initio calculations, and also by calculations employing density functional theory.",
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T1 - Substituted oximes and furoxans as precursors to unstable nitrile oxides. Electronic and geometric structures by ultraviolet photoelectron spectroscopy, infrared spectroscopy and ab initio calculations

AU - Pasinszki, T.

AU - Westwood, N. P C

PY - 1997/6/1

Y1 - 1997/6/1

N2 - The relationship between dihaloformaldoximes and disubstituted furoxans as transient nitrile oxide generators in the gas phase is discussed. HeI photoelectron and mid-infrared spectroscopy are used, for the first time, to obtain spectra of the oxime and furoxan precursors, and of the thermolysis products, the substituted nitrile oxides. Assessment of the structures for these three apparently disparate groups of compounds is assisted by conventional ab initio calculations, and also by calculations employing density functional theory.

AB - The relationship between dihaloformaldoximes and disubstituted furoxans as transient nitrile oxide generators in the gas phase is discussed. HeI photoelectron and mid-infrared spectroscopy are used, for the first time, to obtain spectra of the oxime and furoxan precursors, and of the thermolysis products, the substituted nitrile oxides. Assessment of the structures for these three apparently disparate groups of compounds is assisted by conventional ab initio calculations, and also by calculations employing density functional theory.

KW - Furoxans

KW - Nitfile oxides

KW - Oximes

KW - Spectroscopy

KW - Theory

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U2 - 10.1016/S0022-2860(96)09631-7

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M3 - Article

VL - 408-409

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EP - 169

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

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