TY - JOUR A2 - Crupi, Vincenza AU - Ismail, Ali I. PY - 2021 DA - 2021/05/15 TI - Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment SP - 9968797 VL - 2021 AB - Ibrutinib, a Bruton’s tyrosine kinase that plays an essential role in the B-cell development and cancer cells, has been recently approved to treat chronic, lymphocytic, and other types of leukemia. This study focused on investigating ibrutinib by its electronic transitions, vibrational frequencies, and electrospray mass spectra. The experimental peaks for electronic spectrum were found at 248.0 and 281.0 nm, whereas the νC = 0拉伸频率在1652.4和1639.19 cm处发现^-1。将这些实验特性与相应的理论计算进行了比较，在该计算中应用密度函数理论。使用混合功能（B3LYP）和高级基础集[6-311G ++（D，P）]通过计算获得了优化的结构。大多数计算出的振动频率与实验频率相对较好。使用时间依赖性DFT方法计算出的ibrutinib的电子跃迁是在两种不同的溶剂化方法上进行的：PCM和SMD。ibrutinib的质谱，其碎片及其同位素模式与预期光谱很好地吻合。SN -2314-4920 UR- https：//doi.org/10.1155/2021/9968797做 - 10.1155/2021/9968797 JF-光谱杂志 - hindawi kw -er -er- er- er-