Scaled Quantum Mechanical Force Fields for the Peroxynitrates. II. Fluorocarbonyl Peroxynitrate and Chlorocarbonyl Peroxynitrate

The vibrational properties of fluorocarbonyl peroxynitrate, FC(O)OONO2 and chlorocarbonyl peroxynitrate, ClC(O)OONO2 were studied by means of density functional theory (DFT) methods. The obtained results served to revise the reported experimental spectra and their corresponding assignments. Subseque...

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Published inZAAC - Journal of Inorganic and General Chemistry Vol. 636; no. 5; pp. 721 - 726
Main Authors Coronel, Angelina C., Fernández, Lis E., Varetti, Eduardo L.
Format Book Review Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 01.04.2010
WILEY‐VCH Verlag
Subjects
Density functional calculations
Force constants
Peroxynitrates
Structure elucidation
Vibrational spectroscopy
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Summary:The vibrational properties of fluorocarbonyl peroxynitrate, FC(O)OONO2 and chlorocarbonyl peroxynitrate, ClC(O)OONO2 were studied by means of density functional theory (DFT) methods. The obtained results served to revise the reported experimental spectra and their corresponding assignments. Subsequently, the revised data were used in the definition of scaled quantum mechanics (SQM) force fields for these peroxynitrates. A set of internal force constants was also calculated from such force fields.
Bibliography:ArticleID:ZAAC200900518
istex:AD336A4B4AC4E7756C025DE69640E0CB44A65DE7
ark:/67375/WNG-V2ZJD67Z-0
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.200900518