Chemical Research Letters, April 2021. With the volume and accessibility of scientific research increasing across the world, it has never been more important to continue building the reputation we’ve spent the past two centuries establishing. 21834-92-4, Name is 5-Methyl-2-phenylhex-2-enal, molecular formula is C13H16O, COA of Formula: https://www.ambeed.com/products/21834-92-4.html, belongs to isothiazole compound, is a common compound. In a patnet, author is Hegelund, F., once mentioned the new application about 21834-92-4.
The gas phase IR spectrum of isothiazole, C3H3NS, between 550 and 1700 cm(-1) was recorded with a resolution of ca. 0.003 cm (-1). The rotational structure of seven fundamental bands in the region 750-1500 cm-1 has been assigned and analysed by the Watson Hamiltonian model. A number of local resonances in the bands have been identified and explained qualitatively in terms of Coriolis interactions. For each band upper state spectroscopic constants, including band center, rotational constants, and quartic centrifugal distortion constants are given. From observed crossings due to resonances we locate the weak bands v(9)(A’) and v(13)(A’) at 1041.9(2) and 642.0(3) cm(-1) respectively. The anharmonic frequencies have been determined using a cc-pVTZ basis set, at the MP2 and B3LYP levels; the two theoretical methods give very similar results for rotational constants, anharmonic band center frequencies and distortion constants, and many of these are in good agreement with experiment. (c) 2005 Elsevier B.V. All rights reserved.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com