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 stretching frequency was found at 1652.4 and 1639.19 cm⁻¹. These experimental properties were compared with the corresponding theoretical calculations in which density functional theory was applied. The optimized structure was obtained with the calculations using a hybrid function (B3LYP) and high-level basis sets [6-311G++(d,p)]. Most of the calculated vibrational frequencies showed a relatively good agreement with the experimental ones. The electronic transitions of ibrutinib calculated using time-dependent DFT method were performed at two different solvation methods: PCM and SMD. The mass spectrum of ibrutinib, its fragments, and its isotopic pattern agreed well with the expected spectra.

中文翻译：

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批准用于治疗白血病的Bruton激酶抑制剂依鲁替尼的实验和密度泛函理论特征

依鲁替尼（Ibrutinib）是一种布鲁顿酪氨酸激酶，在B细胞发育和癌细胞中起着至关重要的作用，最近被批准用于治疗慢性，淋巴细胞性白血病和其他类型的白血病。这项研究的重点是通过电子跃迁，振动频率和电喷雾质谱研究依鲁替尼。在248.0和281.0纳米被发现的电子光谱实验峰，而ν C = O伸缩频率在1652.4和1639.19厘米发现^-1。将这些实验性质与应用密度泛函理论的相应理论计算进行了比较。通过使用混合函数（B3LYP）和高级基集[6-311G ++（d，p）]进行计算，可以获得优化的结构。计算出的大多数振动频率与实验频率显示出相对较好的一致性。使用时变DFT方法计算的依鲁替尼的电子跃迁是通过两种不同的溶剂化方法进行的：PCM和SMD。依鲁替尼，其片段及其同位素模式的质谱与预期光谱非常吻合。