Charge transfer complexes formed by electron transfer processes are important components of many biochemical processes. Donor-acceptor complex formation between promazine and dopamine, serotonin and melatonin was investigated using experimental and computational methods. UV-Vis absorption, fluorescence spectroscopy and cyclic voltammetry measurements were carried out to investigate the intermolecular interactions and donor-acceptor properties. Geometry optimizations were completed at ωB97XD/6-31G(d,p) level and electronic transitions were performed by the time-dependent density functional theory with CAM-B3LYP, B3LYP, and ωB97XD functionals using 6-311G++(d,p) basis set. Complex formation with promazine is in the order as melatonin> serotonin> dopamine in water especially by H-bond formation. Experimental and calculated values for UV-Vis absorption spectra and HOMO, LUMO energies were compared and found in agreement in water. Serotonin was determined as the best donor among studied molecules forming H-bond and π-π∗ interactions with promazine. Investigated complexes may be useful for the design of organic-biological hybrid components acting as donor-acceptor systems.

由电子转移过程形成的电荷转移复合物是许多生化过程的重要组成部分。使用实验和计算方法研究了异丙嗪与多巴胺，5-羟色胺和褪黑激素之间的供体-受体复合物形成。进行了紫外-可见吸收，荧光光谱和循环伏安法测量，以研究分子间的相互作用和供体-受体性质。在ωB97XD/ 6-31G（d，p）级别完成了几何优化，并使用6-311G ++（d，p）基础集，通过时变密度泛函理论使用CAM-B3LYP，B3LYP和ωB97XD泛函进行了电子跃迁。 。与丙嗪的络合物形成顺序为褪黑素>血清素>多巴胺，特别是通过H键形成。比较了UV-Vis吸收光谱和HOMO，LUMO能量的实验值和计算值，并在水中发现了一致性。在与丙嗪形成H键和π-π*相互作用的研究分子中，血清素被确定为最佳的供体。研究的复合物可用于设计充当供体-受体系统的有机生物杂化组分。