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The Structure and Conformation of (CH 3 ) 3 CSNO
Author(s) -
Canneva Antonela,
Erben Mauricio F.,
Romano Rosana M.,
Vishnevskiy Yury V.,
Reuter Christian G.,
Mitzel Norbert W.,
Della Védova Carlos O.
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201500811
Subject(s) - conformational isomerism , raman spectroscopy , spectroscopy , resonance (particle physics) , matrix isolation , phase (matter) , absorption spectroscopy , resonance raman spectroscopy , spectral line , absorption (acoustics) , chemistry , electron diffraction , diffraction , analytical chemistry (journal) , infrared spectroscopy , molecule , crystallography , physics , atomic physics , optics , organic chemistry , quantum mechanics , astronomy , chromatography
The gas‐phase molecular structure of (CH 3 ) 3 CSNO was investigated by using electron diffraction, allowing the first experimental geometrical parameters for an S ‐nitrosothiol species to be elucidated. Depending on the orientation of the SNO group, two conformers ( anti and syn ) are identified in the vapor of (CH 3 ) 3 CSNO at room temperature, the syn conformer being less abundant. The conformational landscape is further scrutinized by using vibrational spectroscopy techniques, including gas‐phase and matrix‐isolation IR spectroscopy, resulting in a contribution of ca. 80:20 for the anti : syn abundance ratio, in good agreement with the computed value at the MP2(full)/cc‐pVTZ level of approximation. The UV/Vis and resonance Raman spectra also show the occurrence of the conformational equilibrium in the liquid phase, with a moderate post‐resonance Raman signature associated with the 350 nm electronic absorption.
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