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• W1989539027 endingPage "12092" @default.
• W1989539027 startingPage "12086" @default.
• W1989539027 abstract "Charge-transfer (CT) complexes formed between aromatic thiol donors (thiophenol (TP), benzene-1,4-dithiol (BDT), p-aminothiophenol (ATP), p-hydroxythiophenol (HTP), and p-toluenethiol (TTP)) and 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) as an acceptor were studied spectrophotometrically in dichloromethane. Addition of aromatic thiols in dichloromethane to DDQ leads to the formation of colored solutions that exhibit a very broad absorption band in the range 440-800 nm and a band in the region 300-400 nm. On the basis of the energies of LUMO and HOMO from quantum mechanical calculations, the broad band observed in the visible region was assigned to the pi*(a2) <-- pi(b1) transition and a band observed between 300 and 400 nm was assigned to the pi*(a2) <-- pi(a2) transition. The solid CT complexes of aromatic thiols and DDQ were prepared and characterized by FT-IR spectroscopy. The stoichiometry of the CT complexes was determined by Job's continuous variation method. The association constant (KCT), molar extinction coefficient (epsilon), oscillator strength (f), and transition dipole moment (micro) values were calculated from the electronic spectra. The vertical ionization potentials (ID) of the donors were calculated from their corresponding lambdaCT. Quantum mechanical (QM) calculations were performed to determine the ionization potential and the energies of the highest occupied molecular orbital (HOMO) of donors and lowest unoccupied molecular orbital (LUMO) of an acceptor." @default.
• W1989539027 created "2016-06-24" @default.
• W1989539027 creator A5013790044 @default.
• W1989539027 creator A5044574312 @default.
• W1989539027 creator A5051409075 @default.
• W1989539027 date "2007-11-10" @default.
• W1989539027 modified "2023-09-27" @default.
• W1989539027 title "Charge-Transfer Interaction of Aromatic Thiols with 2,3-Dichloro-5,6-dicyano-<i>p</i>-benzoquinone: Spectral and Quantum Mechanical Studies" @default.
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• W1989539027 doi "https://doi.org/10.1021/jp0741105" @default.
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