Document Detail

Synthesis and Microwave Spectrum of Vinyl Isoselenocyanate (H2C=CHNCSe), a Compound with a Quasi-Linear CNCSe Chain.
MedLine Citation:
PMID:  22443208     Owner:  NLM     Status:  Publisher    
The first ,-unsaturated isoselenocyanate, vinyl isoselenocyanate (H2C=CHNCSe), has been synthesized and its microwave spectrum has been investigated in the 11.5 - 77.0 GHz spectral range. The microwave work has been augmented by quantum chemical calculations using four different methods, CCSD(T), CCSD, B3LYP, and M062X, with the cc-pVTZ basis set. It is generally assumed that two rotamers having the isoselenocyanide group in an antiperiplanar or a synperiplanar position may exist for this compound. However, these four methods all predict that there is only one rotameric form of the molecule, namely, the antiperiplanar form. The CNC angle of the antiperiplanar rotamer is calculated to vary from 151 to 170º depending on the quantum chemical methodology. CCSD(T) and B3LYP potential functions of the in-plane CNC bending vibrations were calculated. These functions have one shallow minimum corresponding to the antiperiplanar form. The spectra of the ground and of one vibrationally excited state of this rotamer were assigned. Spectral searches for the synperiplanar form were performed but it was not found, and must have a relatively high energy, if it exists at all. The vibrationally excited state is presumably the lowest in-plane bending vibration of the CNC angle. Relative intensity measurements yielded a very low frequency of 18(25) cm‒1 for this vibration. The large-amplitude vibration of this mode suggests that this compound should rather be regarded as having a quasi-linear CNCSe link of atoms than a rigid, bent antiperiplanar form.
Harald Møllendal; Svein Samdal; Arne Joakim C Bunkan; Jean-Claude Guillemin
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-3-24
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 Mar 
Date Detail:
Created Date:  2012-3-26     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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