Regioselectivity of the interaction of temozolomide with borane and boron trifluoride
作者： Okuma Emile Kasende , Jules Tshishimbi Muya , Steve Scheiner
DOI: 10.1007/S11224-015-0640-6
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摘要: MP2 and B3LYP calculations are used to predict the most favorable site of temozolomide toward BH3 BF3 which classical Lewis acids. Binding energies, charge transfers, bond length perturbations in various complexes indicate that N12 atom is preferred attack for BH3, while prefers O17 atom. The interactions quite strong, as much 100 kJ/mol more than 60 BF3. molecular electrostatic potential surrounding negative around O atoms, unable explain energetic order binding
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