抗锥虫药苯硝唑在水中的光吸收。
Optical absorption of the antitrypanocidal drug benznidazole in water.
作者信息
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
机构信息
Departamento de Análises Clínicas e Toxicológicas, Universidade Federal do Ceará, Campus do Porangabuçu, Fortaleza 60430-270, CE, Brazil.
Departamento de Química Analítica e Fisico-Química, Universidade Federal do Ceará, Campus do Pici, Fortaleza 60440-900, CE, Brazil.
出版信息
Molecules. 2014 Apr 2;19(4):4145-56. doi: 10.3390/molecules19044145.
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.
对不同浓度的抗锥虫药物苯硝唑在水中的溶剂化物进行了紫外可见吸收光谱测量。光谱在约3.80 eV处显示出一个突出的峰，而紫外可见吸收光谱的去卷积显示出六个位于3.60、3.83、4.15、4.99、5.60和5.76 eV的谱带。在用于水溶剂化的极化连续介质（PCM）模型内进行密度泛函理论（DFT）计算后，得到了苯硝唑的电子跃迁。进行了分子几何结构优化，并且将测量的吸收峰与在含时密度泛函理论（TD-DFT）中获得的特定分子轨道跃迁相关联，理论与实验之间具有极好的一致性。
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