Scaled Quantum Mechanical Force Fields for the Peroxynitrates. II. Fluorocarbonyl Peroxynitrate and Chlorocarbonyl Peroxynitrate. |
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| Authors: | Angelina C. Coronel,Lis E. Fernández,Eduardo L. Varetti Dr. |
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| Affiliation: | 1. Instituto de Química Orgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000 S.M. de Tucumán, R. Argentina;2. Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 S.M. de Tucumán, R. Argentina;3. Centro de Química Inorgánica (CEQUINOR, CONICET‐UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.Correo 962, 1900 La Plata, R. Argentina |
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| Abstract: | 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. |
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| Keywords: | Peroxynitrates Force constants Structure elucidation Density functional calculations Vibrational spectroscopy |
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