| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1408914 | Journal of Molecular Structure | 2013 | 14 Pages |
Abstract
⺠Molecular structure and geometrical parameters of hydroxythioxanthones are obtained from DFT and MP2 calculation. A close agreement has been observed between the experimental and theoretical data. ⺠Based on MP2 calculations some of hydroxythioxanthones have a butterfly structure. ⺠The spectral data such as IR, NMR and UV calculated and compared with experimental data. ⺠The HOMO and LUMO energies have been calculated. ⺠Natural bond orbital (NBO) study explains charge delocalization of the molecules.
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Authors
Alireza Salimi Beni, Setareh Mirzaei Monfared,