Abstract
Abstract The new charge transfer complex (CTC) between Benzhydrylpiperazine (BHP) and p-Chloranil (CHL) has been characterized with experimental and quantum chemical calculations. The electronic spectra is confirmed the formation of the complex through appearing a new absorption band at 553 nm. The composition was studied by Job's and spectrophotometric methods to be 1:2 [BHP:CHL]. The formation constant (KCT) and molar extinction coefficient (e) were assessed by the 1:2 Benesi-Hildebrand equation. The result shows that the investigated complex is stable, exothermic and spontaneous. The complex, [BHP(CHL)2] was found to be significantly active in homogeneous catalysis. Such application gives impetus for investigating these materials as homogeneous catalysts. The planar and extended π-system of CTC was found to be DNA intercalation. The DFT (wB97XD) analysis includes the evaluation of bond lengths, bond angles, Natural atomic charges (through Natural population Analysis), Molecular electrostatic potential maps and delineation of the HOMO–LUMO surfaces of the complex.
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