Resumo

FALL, El Hadji Mamadou et al. DFT investigation of the structural and spectral properties of cryptolepine: an antimalarial alkaloid. S.Afr.j.chem. (Online) [online]. 2024, vol.78, pp.15-23. ISSN 1996-840X.  http://dx.doi.org/10.17159/0379-4350/2024/v78a03.

We report a quantum chemical study of cryptolepine, an alkaloid that is of considerable pharmacological interest. We focus on solvent effects, spectroscopic properties and on chemical reactivity descriptors, such as electronegativity, hardness, and electrophilicity. On the density functional level, gas phase ¹H and ¹³C nuclear magnetic resonance chemical shifts and infrared spectra agree well with experiments, although the dipole moment increases significantly with an increasing polarity of the solvent. We characterize normal modes using a potential energy distribution scheme. In the gas phase and in solution, the UV-Vis spectra are computed using time-dependent density functional theory. Here, major discrepancies between experiment and theory can only be observed in the visible range.

Palavras-chave : DFT; cryptolepine; molecular structure; spectroscopy; solvent effect.

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