CONFORMATIONAL PREFERENCES ABOUT Cpy-S BONDS IN DI-2-PYRIDYL DISULFIDE |
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| Authors: | Giuseppe C Pappalardo Eugenio Tondello |
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| Institution: | 1. Istituto di Chimica Generale , Università di Catania , Viale A. Doria, 95125, Catania, Italy;2. Laboratorio di Chimica e Tecnologia dei Radioelementi C.N.R. , Padova, Italy |
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| Abstract: | Abstract The total energy, dipole moment and electron densities for each possible rotational conformation about the Cpy-S bonds of di-2-pyridyl disulfide were evaluated by using the semi-quantitative CNDO/2 method. The conformations in which the pyridine rings are coplanar with the valency plane of the bonded sulfur atom (cis-cis, cis-trans and trans-trans) were predicted to be the most favored ones. Results of the theoretical study, when compared to some experimental determinations such as dipole moment and variable temperature pmr spectra, provided evidence that easy interconversion between these conformations can occur. |
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| Keywords: | bisphosphonates quinolones gyrase inhibitors drug targeting bone infections |
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