Optical absorption of the antitrypanocidal drug benznidazole in water.
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.
Departamento de Análises Clínicas e Toxicológicas, Universidade Federal do Ceará, Campus do Porangabuçu, Fortaleza 60430-270, CE, Brazil.
Eveline M
EM
Bezerra
Departamento de Química Analítica e Fisico-Química, Universidade Federal do Ceará, Campus do Pici, Fortaleza 60440-900, CE, Brazil.
João R
JR
Bezerra-Neto
Departamento de Física, Universidade Federal do Ceará, Campus do Pici, Caixa Postal 6030,Fortaleza 60440-900, CE, Brazil.
Francisco A M
FA
Sales
Departamento de Física, Universidade Federal do Ceará, Campus do Pici, Caixa Postal 6030,Fortaleza 60440-900, CE, Brazil.
Ricardo P
RP
dos Santos
Departamento de Análises Clínicas e Toxicológicas, Universidade Federal do Ceará, Campus do Porangabuçu, Fortaleza 60430-270, CE, Brazil.
Alice M C
AM
Martins
Departamento de Química Analítica e Fisico-Química, Universidade Federal do Ceará, Campus do Pici, Fortaleza 60440-900, CE, Brazil.
Pedro
P
de Lima-Neto
Instituto Federal de Educação, Ciência e Tecnologia do Ceará, Av. Treze de Maio, 2081, Benfica,Fortaleza 60040-531, CE, Brazil. ewcaetano@gmail.com.
Ewerton W S
EW
Caetano
Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, Natal-RN 59072-970, Brazil.
Eudenilson L
EL
Albuquerque
Departamento de Física, Universidade Federal do Ceará, Campus do Pici, Caixa Postal 6030,Fortaleza 60440-900, CE, Brazil.
Valder N
VN
Freire
D009593:Nitroimidazoles / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics; D014344:Trypanocidal Agents / Q000737:chemistry*; D014867:Water
D009593:Nitroimidazoles; D012996:Solutions; D014344:Trypanocidal Agents; D014867:Water; C009999:benzonidazole