Abstract
Quantum-chemical analysis (TD-DFT/B3LYP/6-31G) of the influence of H-bonding in the donor-acceptor fluoroquinolone compounds with the water molecules on the interfragmentary charge transfer was carried out. The values of charge transfer between the molecular fragments in the transition from the ground into the singlet excited state were calculated. It was found that, depending on the protolytic form of a compound, the frontier molecular orbitals are localized on different fragments, which leads to the specificity of the formation of the electron density transfer channel. The influence of individual substituents in the quinolones on the localization of particular MOs is relatively insignificant.
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Original Russian Text © A.V. Polishchuk, T.B. Emelina, T E. Karaseva, V.E. Karasev, 2011, published in Zhurnal Obshchei Khimii, 2011, Vol. 81, No. 4, pp. 641–647.
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Polishchuk, A.V., Emelina, T.B., Karaseva, T.E. et al. The role of water molecules in the interfragmental charge transfer of the protolytic forms of fluoroquinolones in the ground and excited states. Russ J Gen Chem 81, 732–738 (2011). https://doi.org/10.1134/S1070363211040190
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DOI: https://doi.org/10.1134/S1070363211040190