The present work aims to focus on the synthesis and spectral studies of the charge-transfer interaction between the nitro organic acceptors molecules [e.g., 2,4,6-trinitrophenol (PA), 4-nitrophenol (4-NP), 4-nitroacetophenone (4-NAP), and m-dinitrobenzene (m-DNB)] with triamterene (TM) drug donors, which have many applications in industry, biology, and chemistry. The CT complexes of PA and 4-NP are formed by the association of electrondeficient and electron-rich moieties, held together by the weak force of attraction through a hydrogen bond. These molecules have been explored through the FTIR and Raman spectroscopic techniques. The speculated 1:1 or 1:2 structures of the complexes [(TM)(PA)], [(TM)(4-NP)₂], [(TM)(4-NAP)₂], and [(TM)(m-DNB)₂] determined by microanalytical and theoretical analyses shows that the interaction occurs through a H₂N⁺–H···O−(O----H) (O–H----NH₂) bond or by n–π^* regarding 4-NAP and m-DNB complexes. The thermogravimetric technique was utilized to determine the thermostability of the synthesized charge-transfer complexes by making comparisons to their constituents. The computational study has been carried out on the studied molecule, which has the most stable conformer using density functional theory (DFT). A comparative study of electronic and vibrational spectroscopy has been done with that of experimental results. The experimentally obtained structure was compared with an optimized structure for various parameters, such as bond length, bond angles, oscillator strength, dipole moment, and molecular electrostatic potential is predicted theoretically. The energy band gap from HOMO-to-LUMO was theoretically estimated using (B3LYP/6-311++G(d,p) level) from frontier molecular orbital energies, and the outcome data are employed to characterize the chemical structures of the synthesized complexes based on molecular properties.

本工作的重点是硝基有机受体分子[例如2,4,6-三硝基苯酚（PA），4-硝基苯酚（4-NP），4-硝基苯乙酮之间的电荷转移相互作用的合成和光谱研究（4-NAP）以及米-dinitrobenzene（M-DNB）]与氨苯蝶啶（TM）的药物供体，其具有在工业，生物学，和化学的许多应用。PA和4-NP的CT络合物是由缺乏电子的部分和富含电子的部分形成的，它们通过氢键的弱吸引力结合在一起。这些分子已通过FTIR和拉曼光谱技术进行了探索。推测的复合物[[TM]（PA）]，[[TM]（4-NP）₂ ]，[[TM]（4-NAP）₂ ]和[[TM] ）（m-DNB）₂微观分析和理论分析确定的[]表明，相互作用是通过H ₂ N ⁺ -H···O-（O ---- H）（O–H ---- NH ₂）键或通过n–π发生的^*关于4-NAP和m-DNB配合物。通过与它们的成分进行比较，利用热重技术确定合成的电荷转移复合物的热稳定性。使用密度泛函理论（DFT）对具有最稳定构象的被研究分子进行了计算研究。对电子和振动光谱学与实验结果进行了比较研究。将实验获得的结构与优化的结构进行比较，以得到各种参数，例如键长，键角，振荡器强度，偶极矩和理论上的分子静电势。理论上，使用（B3LYP / 6-311 ++ G（d，p）能级）从前沿分子轨道能量估算从HOMO到LUMO的能带隙，