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Molecules 2014, 19(4), 4145-4156; doi:10.3390/molecules19044145
Article

Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater

1, 2, 3, 3, 1, 2, 4,* , 5 and 3
Received: 26 January 2014 / Revised: 24 February 2014 / Accepted: 14 March 2014 / Published: 2 April 2014
(This article belongs to the Section Medicinal Chemistry)
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Abstract

UV-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.
Keywords: benznidazole; antitrypanocidal drug; optical absorption; TD-DFT calculations; aqueous environment benznidazole; antitrypanocidal drug; optical absorption; TD-DFT calculations; aqueous environment
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

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