DFT calculation of geometrical structure and electronic absorption spectra for neutral, mono-, and diprotonated forms of Risperidone (Risperdal)
作者： A. Alparone
DOI: 10.1007/S10812-012-9636-9
关键词: Computational chemistry 、 Atomic electron transition 、 Absorption spectroscopy 、 Valence (chemistry) 、 Singlet state 、 Density functional theory 、 Basis set 、 Protonation 、 Molecular physics 、 Chemistry 、 Hybrid functional
摘要: Vertical electronic transitions to singlet valence states of an antipsychotic drug, Risperidone (Risperdal), in its neutral, mono-, and diprotonated forms have been calculated within the time-dependent density functional theory using PBE0 hybrid with 6–31+G* basis set. The results computations show that lowest-energy allowed π–π* excitation is affected by protonation effects, spectral shifts this transition being potentially useful individuate different risperidone
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