Abstract
We estimate the configuration of complex ASA/HPCD in the gas phase by using PM3 and B3LYP methods. Some physical properties in the gas phase, such as complexation energy, deformation energy, dipole moment, etc., are calculated by using PM3 and B3LYP methods. We investigate the dependence of physical properties such as complexation energy, etc., on solvation by using PM3 and B3LYP methods with the PCM method. Complex ASA/HPCD becomes more stable than the dissociation state. The present results suggest that the effect of solvent can be increasing the energy complexation, LUMO energy, HOMO energy, HOMO-LUMO gap energy, electronic potential, and chemical hardness, whereas the electrophilicity decrease.
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