The synthesis of five D-n-A type star-shaped octupolar molecules is presented in the current work. The exploration of the potential applicability of molecules under study in organic optoelectronics as electron or hole transporting materials is carried out by DFT methods. All the molecules have a 1,3,5-triazine core, which acts as an electron acceptor (A). Phenyl ring and pyridine ring act as electron donors (D) in AZ and PZ series of molecules respectively. The donor and acceptor core are connected by -NH bridge (n). The crystal structure of a molecule in the PZ series is elucidated. Thermogravimetric studies are carried out to confirm the thermal stability of molecules. The frontier molecular orbitals of molecules are characterized with the help of cyclic voltammetry. With the assistance of DFT methodologies, the whole research presented in this work focuses on the electronic excitations, reorganization energies, electron affinity, ionization potential and features of frontier molecular orbitals of molecules. The investigation of the variation of optoelectronic properties of molecules with changing patterns of nucleophilic substitution on 1,3,5-triazine core and presence of a hetero (nitrogen) atom in the donor part of the molecule is also accomplished.

在当前的工作中介绍了五个DnA型星形八极分子的合成。通过DFT方法探索了正在研究的分子在有机光电中作为电子或空穴传输材料的潜在适用性。所有分子都有一个1,3,5-三嗪核心，它充当电子受体（A）。苯环和吡啶环分别在AZ和PZ系列分子中充当电子给体（D）。供体和受体核通过-NH桥（n）连接。阐明了PZ系列分子的晶体结构。进行热重分析以确认分子的热稳定性。借助循环伏安法表征分子的前沿分子轨道。借助DFT方法，这项工作提出的整个研究集中于电子激发，重组能，电子亲和力，电离势和分子前沿分子轨道的特征。还完成了在1,3,5-三嗪核心上亲核取代模式的改变以及分子供体部分存在杂（氮）原子的分子的光电特性变化的研究。