Charge transfer complexes of 4-isopropyl-2-benzyl-1,2,5-thiadiazolidin-3-one1,1-dioxide with DDQ and TCNE: experimental and DFT studies

摘要: The charge transfer complexes of the donor 4-isopropyl-2-benzyl-1,2,5-thiadiazolidin-3-one1,1-dioxide (SF) with π acceptors 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and tetracyanoethylene (TCNE) have been studied spectrophotometrically in chloroform methanol at room temperature. results indicated formation CT-complexes a molar ratio 1 : 1 between each acceptor. physical parameters were evaluated using Benesi–Hildebrand equation. data analyzed terms their stability constant (K), extinction coefficient (eCT), thermodynamic standard reaction quantities (ΔG0, ΔH0, ΔS0), oscillator strength (f), transition dipole moment (μEN) ionization potential (ID). experimental studies complemented by quantum chemical calculations time-dependent density functional theory (TD-DFT) B3LYP level. theoretical UV visible FT-IR spectra compared those obtained experimentally. first order hyperpolarizability (β0) related properties (α0 Δα) are calculated method on finite-field approach. Mulliken charges, MEP calculations, electronic properties, HOMO LUMO energies NBO analysis performed an optimized complex SF-DDQ.