Research Article
Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment
Table 2
The main peaks in the electronic spectrum for ibrutinib calculated by time-dependent density functional theory (B3LYP-6-311G++(d,p)) in methanol using two different solvation methods: polarizable continuum model (PCM) and solvation model based on density (SMD).
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The two methods showed little difference from each other in computing the electronic transitions. | ||||||||||||||||||||||||||||||||||||||