Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment

<div>The UV-Vis absorption spectrum of 1x10<sup>−5</sup> M (in methanol) ibrutinib and the density functional theory calculations using two solvation techniques: PCM and SMD. The comparative spectra provide important electronic and orbital information about the molecule.</div>

Journal of Spectroscopy

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Figure 2

Figure 2: Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment 