Molecular charge-transfer interaction of a series of electron π-acceptors of 1,4-benzoquinone (BQ), 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and Tetracyanoquinodimethane (TCNQ) with selected donors of 1-phenyl-1,2,3,4-tetrahydroisoquinoline (PTHIQ) and 4-aminoacetanilide (ACE) have been studied in methanol at room temperature. The stoichiometry of the complexes was determined by photometric titration method and was found to be 1:1, in all the cases. Spectro-kinetic interaction studies along with rate constants and observed formation constants (K) indicated that the strength of the complex formations is PTHIQ-BQ < PTHIQ-DDQ < PTHIQ-TCNQ. Also, Similar observations happened in ACE-BQ and < ACE-DDQ < ACE-TCNQ systems. FT-IR results indicated that the point of interaction was identifying in NH moiety of PTHIQ and NH₂ moiety of ACE with series of π-acceptor complexes. The experimental results were compared with Ab initio DFT calculations at the B3LYP/6–31 + G(d) level of theory. The increasing order of the experimentally measured formation constant of CT-complexes (PTHIQ and ACE with series of acceptors) was well supported by theoretical HOMO-LUMO energy gap and drastically changes in Mulliken charges of NH moiety of PTHIQ, NH₂ moiety of ACE with complexation with acceptors.

1,4-苯醌（BQ），2,3-二氯-5,6-二氰基-1,4-苯醌（DDQ）和四氰基对苯二甲烷（TCNQ）的一系列电子π受体的分子电荷转移相互作用室温下在甲醇中研究了1-苯基-1,2,3,4-四氢异喹啉（PTHIQ）和4-氨基乙酰苯胺（ACE）的供体。通过光度滴定法测定配合物的化学计量，在所有情况下均为1：1。光谱动力学相互作用研究以及速率常数和观察到的形成常数（K）表明，复合物形成的强度为PTHIQ-BQ <PTHIQ-DDQ <PTHIQ-TCNQ。同样，在ACE-BQ和<ACE-DDQ <ACE-TCNQ系统中也发生了类似的观察。具有一系列π受体复合物的ACE的部分。在理论水平B3LYP / 6–31 + G（d）的情况下，将实验结果与从头算DFT计算进行了比较。理论上的HOMO-LUMO能隙以及PTHIQ NH部分的MUlkliken电荷，ACE NH ₂部分的ACE的Mulliken电荷的剧烈变化都很好地支持了CT复合物（PTHIQ和ACE，带有一系列受体）的实验测量形成常数的递增顺序。与受体的复合。