LAUSR

A bioactive donor, 1-(2-methylbenzyl)piperazine is used to synthesize a new charge transfer complex (CTC) with the π-acceptor p -chloranil ( p -CHL), which is characterized spectrophotometrically. The quantitative estimation of electronic interaction of the acceptor with the donor has been examined in acetonitrile (AN). The 1:1 composition of the CTC is confirmed by Jobs’ method of continuous variation and spectrophotometric (at $$\lambda$$ λ max 554 nm) methods at 298 K. The Benesi–Hildebrand method gives the formation constant ( K CT ) and molar extinction coefficient ( ε ) values of CTC. The spectral analysis was used to characterize CTC and its stability in solution and in the crystalline form. A DNA binding study of the CT-complex was carried out using UV–visible spectroscopy. A density functional theory (DFT) study of the CTC (gas phase/PCM) at using the B3LYP functional and 6-31G(d,p) basis set supports the experimental work. The optimization of the frontier molecular orbital surfaces was carried out by using the DFT-gasphase/PCM correlation methods. Mulliken atomic charges and reactive parameters of acceptor and donor recommend the MBPZ acts as a good electron donor and p -CHL acts as a good electron acceptor to form a highly stable electron transfer complex.