Roesky 's ketone:a spectroscopic study

K Tersago, J van Droogenbroeck, C van Alsenoy, WA Herrebout, BJ van der Veken, Stepheb M Aucott, John Derek Woollins, F Blockhuys

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

We present a joint experimental-theoretical spectroscopic study of 5-oxo-1,3,2,4-dithiadiazole, also known as Roesky's ketone. The theoretical results of a vibrational analysis, calculated at the DFT/B3LYP/6-311+G* level of theory, of the title compound have been compared with experimental data, consisting of Raman and IR frequencies in different phases, and the bands have been assigned to the normal vibrations of the molecule. Additionally, an analysis of the origin of the high intensity of the band assigned to the CO stretching mode was performed based on calculated stockholder charges and atomic dipoles. The results of theoretical calculations of the C-13 and N-14 NMR chemical shifts are compared to experimentally obtained shifts.

Original languageEnglish
Pages (from-to)5140-5144
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume6
DOIs
Publication statusPublished - 2004

Keywords

  • GAUSSIAN-BASIS SETS
  • CORRELATED MOLECULAR CALCULATIONS
  • AB-INITIO
  • PERTURBATION-THEORY
  • ELECTRON-DENSITY
  • ATOMS
  • GEOMETRIES
  • CHEMISTRY
  • RADICALS
  • CHARGES

Fingerprint

Dive into the research topics of 'Roesky 's ketone:a spectroscopic study'. Together they form a unique fingerprint.

Cite this