New Advances in Chemical Research in 2021. Chemistry is a science major with cience and engineering. The main research directions are chemical synthesis,and research on the structure and performance of functional materials. 21834-92-4, Name is 5-Methyl-2-phenylhex-2-enal, molecular formula is C13H16O, belongs to isothiazole compound. In a document, author is Hegelund, F., introduce the new discover, Computed Properties of C13H16O.
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