Theoretical investigation of the electronic spectra of aromatic nitrosooxides with allowance for solvent effects |
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| Authors: | M. R. Talipov A. B. Ryzhkov S. L. Hursan R. L. Safiullin |
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| Affiliation: | (1) Institute of Organic Chemistry, Ural Scientific Center, Russian Academy of Sciences, Ufa;(2) McGill University, Montreal, Canada;(3) Bashkiria State University, Ufa |
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| Abstract: | Density functional theory methods correctly describe some properties of nitrosooxides. Electronic spectral data have been calculated for seven para-substituted aromatic nitrosooxides in different solvents using the UB3LYP/6-311+G(d,p) approximation. The calculated positions of maxima in UV spectra correlate with experimental data with high coefficient. Equations are suggested for predicting the positions of absorption maxima for the para-R-C6H4-NOO under study. |
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| Keywords: | nitrosooxides quantum chemistry TD DFT |
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