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.

中文翻译：

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由生物活性供体 1-(2-甲基苄基)哌嗪组成的电荷转移复合物的 DNA 结合、DFT 和光谱研究

生物活性供体 1-(2-甲基苄基)哌嗪用于合成一种新的电荷转移复合物 (CTC)，该复合物具有 π 受体对氯苯醌 (p-CHL)，其特征是分光光度法。已在乙腈 (AN) 中检查了受体与供体的电子相互作用的定量估计。CTC 的 1:1 组成通过乔布斯的连续变化方法和分光光度法（在 $$\lambda$$ λ max 554 nm 处）在 298 K 下得到证实。 Benesi-Hildebrand 方法给出了形成常数 (K CT)和 CTC 的摩尔消光系数 (ε) 值。光谱分析用于表征 CTC 及其在溶液和结晶形式中的稳定性。使用紫外-可见光谱对 CT 复合物进行 DNA 结合研究。使用 B3LYP 泛函和 6-31G(d,p) 基组对 CTC（气相/PCM）进行的密度泛函理论 (DFT) 研究支持实验工作。通过使用DFT-气相/PCM相关方法进行前沿分子轨道表面的优化。Mulliken 原子电荷和受体和供体的反应参数推荐 MBPZ 作为良好的电子供体，而 p-CHL 作为良好的电子受体，以形成高度稳定的电子转移复合物。