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

doi:10.1039/b404880f

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

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12 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 language	English
Pages (from-to)	5140-5144
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	6
DOIs	https://doi.org/10.1039/b404880f
Publication status	Published - 2004

Keywords

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

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10.1039/b404880f

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title = "Roesky 's ketone:a spectroscopic study",

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.",

keywords = "GAUSSIAN-BASIS SETS, CORRELATED MOLECULAR CALCULATIONS, AB-INITIO, PERTURBATION-THEORY, ELECTRON-DENSITY, ATOMS, GEOMETRIES, CHEMISTRY, RADICALS, CHARGES",

author = "K Tersago and {van Droogenbroeck}, J and {van Alsenoy}, C and WA Herrebout and {van der Veken}, BJ and Aucott, {Stepheb M} and Woollins, {John Derek} and F Blockhuys",

year = "2004",

doi = "10.1039/b404880f",

language = "English",

volume = "6",

pages = "5140--5144",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "ROYAL SOC CHEMISTRY",

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T1 - Roesky 's ketone:a spectroscopic study

AU - Tersago, K

AU - van Droogenbroeck, J

AU - van Alsenoy, C

AU - Herrebout, WA

AU - van der Veken, BJ

AU - Aucott, Stepheb M

AU - Woollins, John Derek

AU - Blockhuys, F

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

KW - GAUSSIAN-BASIS SETS

KW - CORRELATED MOLECULAR CALCULATIONS

KW - AB-INITIO

KW - PERTURBATION-THEORY

KW - ELECTRON-DENSITY

KW - ATOMS

KW - GEOMETRIES

KW - CHEMISTRY

KW - RADICALS

KW - CHARGES

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U2 - 10.1039/b404880f

DO - 10.1039/b404880f

M3 - Article

SN - 1463-9076

VL - 6

SP - 5140

EP - 5144

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

Roesky 's ketone:a spectroscopic study

Abstract

Keywords

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