Mathieu, Didier; Defranceschi, Mireille; Lecayon, Gerard; Delhalle, Joseph published an article about the compound: 2-Methylglutaronitrile( cas:4553-62-2,SMILESS:N#CC(C)CCC#N ).Application of 4553-62-2. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:4553-62-2) through the article.
RHF/3-21G vibrational frequencies and intensities are calculated for acrylonitrile dimers (S-2-methylglutaronitrile) and pentamers differing by their conformation and/or configuration to comprehend the influence of these 2 structural characteristics on the IR spectra of polyacrylonitrile chains. The isotactic pentamer tends to adopt a (TG)3 helix while for the syndiotactic configuration, 2 conformations of similar total energy are obtained. On the basis of these structures, it is found that the calculated IR spectra follow the reported exptl. trends. Of particular interest is the theor. verification of the exptl. observation made by M. Minagawa et al. (1988) that the intensity ratio between bands at 1230 and 1250 cm-1 depends on the stereochem. structure of polyacrylonitrile and provides a measure of their isotacticity percentage.
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Reference:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com