Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

作者： Boaz Oliveira , Edilson Filho , Mário Vasconcellos

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摘要: The conformational preferences of benznidazole were examined through the application DFT, PCM and QTAIM calculations, whose results compared with crystallography data. geometries fully optimized minimum potential energy surface by means Relaxed Potential Energy Surface Scan (RPESS) at AM1, followed B3LYP/6-311++G(d,p) theoretical level. As a result, s-cis conformation (1C) was shown to be more stable (4.78 kcal∙mol−1) than s-trans (1T). Quantum Theory Atoms in Molecules (QTAIM) applied order characterize (N–H∙∙∙O=N) (C–H∙∙∙=N) intramolecular hydrogen bonds. simulation solvent effect performed implicit Polarized Continuum Model (PCM) revealed great results, such as, for instance, that 1W is (23.17 comparison 1C. Our main goal stressed topological description bonds light approach, as well accurately obtain an important benznidazole.

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Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

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Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

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