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Experimental and Theoretical Studies of the Vibrational Spectra of 3,3,6,6-Tetramethyl-1,2,4,5-tetroxane by A. H. Jubert; R. Pis Diez; L. F. R. Cafferata is a Chemistry article available to read on EtoBox.

What is Experimental and Theoretical Studies of the Vibrational Spectra of 3,3,6,6-Tetramethyl-1,2,4,5-tetroxane about?

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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Author

A. H. Jubert; R. Pis Diez; L. F. R. Cafferata

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0377-0486)

Published

1999

Language

EN

Field

Chemistry (Physical Sciences)