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Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9-hexamethyl-1,4,7-cyclononatriperoxane molecule

✍ Scribed by A. H. Jubert; R. Pis Diez; E. A. Castro; A. I. Canĩzo; L. F. R. Cafferata

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
117 KB
Volume
30
Category
Article
ISSN
0377-0486

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✦ Synopsis

Experimental and theoretical studies of the title molecule were carried out to analyse its preferential conformation according to the usual energetic criteria and also examine its IR and Raman spectra. Molecular orbital calculations were performed via the semiempirical AM1 and PM3 methods and ab initio calculations were performed employing the 6-311G(d,p) basis set. Raman and IR spectral data were assigned by comparison with calculated theoretical values, potential energy distribution in terms of displacement internal coordinates and by comparison with literature values.

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