జర్నల్ ఆఫ్ కెమికల్ ఇంజనీరింగ్ & ప్రాసెస్ టెక్నాలజీ
అందరికి ప్రవేశం

నైరూప్య

Synthesis, spectroscopic characterization of organic charge transfer complex of o-phenylenediamine with 2, 3-dichloro-5, 6-dicyano-1, 4- benzoquinone in solution and solid phases: Material prospects through DFT Analysis

T Parthasarathy, N Venkatesh

The An exceptionally unique, easy to prepare, and economic charge transfer complex (CT-complex) of o-phenylenediamine (o-PD) with 2, 3-dichloro-5,6-dicyano benzoquinone (DDQ) is studied spectrophotometrically [1] in polar media. The stiochiometry of CT-complex is found to be 1:1. It is affirmed through Job’s, conductivity [2] and photometric titration methods. The physical parameters; stability constant (KCT) and molar extinction coeffiecient (εCT) are assessed at the Benesi-Hildebrand condition. The resonance and standard Gibb’s free energies are estimated. Highly negative standard free energy change and high formation constant infer the stable organic complex formation. The CT-complex is characterized by UV-Visible, XRD, FT-IR (ATR accessed), 1H NMR spectroscopic methods. The TGA-DTA studies reveal the CTC material is highly stable which favors the DNA binding through intercalative mode. The DFT (B3LYP-Gas phase/PCM) computational results support the mechanism of CT-complex formation [3]. The MEP maps demonstrate the exchange of electron stream from donor to the acceptor. The experimental and theoretical data with reference to electronic energy gap p