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Experimental and theoretical studies of the vibrational spectra of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane

✍ Scribed by A. H. Jubert; R. Pis Diez; L. F. R. Cafferata

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 101 KB
Volume: 30
Category: Article
ISSN: 0377-0486
DOI: 10.1002/(sici)1097-4555(199906)30:6<479::aid-jrs400>3.0.co;2-l

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✦ Synopsis

Spectroscopic and theoretical studies of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane are presented. Molecular dynamics calculations were performed to scan the conformational space of the molecule. Density functional calculations were carried out on the stable conformers to obtain a better description of molecular geometries and total energy differences. Raman and IR spectra were recorded and assigned by comparison with harmonic vibrational wavenumbers obtained within the density functional framework and with current literature values.

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