Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment
Table 1
The main experimental and calculated vibrational frequencies (in cm−1) and their assignments and contribution for Iibrutinib molecule based on the density functional theory computations at the B3LYP level of theory and 6-311G++(d,p) basis sets.
