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

Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater

1
Departamento de Análises Clínicas e Toxicológicas, Universidade Federal do Ceará, Campus do Porangabuçu, Fortaleza 60430-270, CE, Brazil
2
Departamento de Química Analítica e Fisico-Química, Universidade Federal do Ceará, Campus do Pici, Fortaleza 60440-900, CE, Brazil
3
Departamento de Física, Universidade Federal do Ceará, Campus do Pici, Caixa Postal 6030,Fortaleza 60440-900, CE, Brazil
4
Instituto Federal de Educação, Ciência e Tecnologia do Ceará, Av. Treze de Maio, 2081, Benfica,Fortaleza 60040-531, CE, Brazil
5
Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, Natal-RN 59072-970, Brazil
*
Author to whom correspondence should be addressed.
Received: 26 January 2014 / Revised: 24 February 2014 / Accepted: 14 March 2014 / Published: 2 April 2014
(This article belongs to the Section Medicinal Chemistry)
View Full-Text   |   Download PDF [2814 KB, 18 June 2014; original version 18 June 2014]   |  

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. View Full-Text
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 (CC BY 3.0).

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MDPI and ACS Style

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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