Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater
AbstractUV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra revealed six bands centered at 3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic transitions were obtained after density functional theory (DFT) calculations within the polarized continuum (PCM) model for water solvation. Molecular geometry optimizations were carried out, and the measured absorption peaks were related to specific molecular orbital transitions obtained within the time dependent DFT (TD-DFT) with excellent agreement between theory and experiment.
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Bezerra, E.M.; Bezerra-Neto, J.R.; Sales, F.A.M.; dos Santos, R.P.; Martins, A.M.C.; de Lima-Neto, P.; Caetano, E.W.S.; Albuquerque, E.L.; Freire, V.N. Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater. Molecules 2014, 19, 4145-4156.
Bezerra EM, Bezerra-Neto JR, Sales FAM, dos Santos RP, Martins AMC, de Lima-Neto P, Caetano EWS, Albuquerque EL, Freire VN. Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater. Molecules. 2014; 19(4):4145-4156.Chicago/Turabian Style
Bezerra, Eveline M.; Bezerra-Neto, João R.; Sales, Francisco A.M.; dos Santos, Ricardo P.; Martins, Alice M.C.; de Lima-Neto, Pedro; Caetano, Ewerton W.S.; Albuquerque, Eudenilson L.; Freire, Valder N. 2014. "Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater." Molecules 19, no. 4: 4145-4156.