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- W1987696308 abstract "Quinazoline (symmetrical) and quinoxaline (unsymmetrical), diazanaphthalenes involved in certain biological reactions, have been studied computational with the purpose of comparing their protonation and covalent hydration mechanisms. Geometry optimizations of neutral, mono and diprotonated cations and hydrated products have been carried out at three levels of theory. Geometry optimizations were performed at HF, DFT/B3LYP levels of theory using 6-311G* basis set and single point energies were calculated at the MP2 level of theory using the same basis set. In agreement with experimental results, calculations predict a two steps mechanism resulting in a hydrated cation in which the OH of the water is located depending on the symmetry of the diazanaphthalene molecule." @default.
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- W1987696308 date "2005-04-01" @default.
- W1987696308 modified "2023-10-09" @default.
- W1987696308 title "Theoretical study on hydration of symmetrically different diazanaphthalenes" @default.
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- W1987696308 doi "https://doi.org/10.1016/j.theochem.2004.08.056" @default.
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