Aplicação do método semiempírico RM1 (Recife Model 1) e do Software MOPAC para a descrição teórica da estrutura eletrônica do Xanthohumol (2´,4´,6´,4-tetrahidroxi-3´-prenil-chalcona)

Rebeca Oliveira Golçalves; Beatriz Pereira do Nascimento; Rodrigo Veiga Tenório de Albuquerque

doi:10.22481/exon.v12i2.20601

Authors

Rebeca Oliveira Golçalves Southwest Bahia State University
Beatriz Pereira do Nascimento Southwest Bahia State University
Rodrigo Veiga Tenório de Albuquerque Southwest Bahia State University

DOI:

https://doi.org/10.22481/exon.v12i2.20601

Keywords:

Computational Quantum Chemistry, RM1 Semiempirical Method, xanthohumol

Abstract

In this paper, the electronic properties of xanthohumol were obtained by using computational quantum calculations and the semiempirical method RM1. Several properties were calculated, such as: vibrational modes in the infrared region, the electrostatic potential surface, the morphology of the HOMO / LUMO boundary orbital and the electronic population analysis of each atom that constitutes the studied molecule. The results showed that the optimized molecular geometry led to the obtaining of vibrational spectra with characteristic bands which could be correlated with those observed experimentally. The morphology of the HOMO / LUMO orbitals, the electrostatic potential map and population analysis, using the Mulliken model, showed that the molecule presents regions susceptible to well-characterized electrophilic and nucleophilic attacks, with the electronic density being quite localized in the atoms of oxygen of the carbonyl group, followed by the oxygen atoms of the hydroxyl groups. On the other hand, it was observed that the hydrogen atoms in the entire molecule have a deficit of electrons, accompanied by the carbon atoms that are linked to the oxygen atoms. On the other hand, the rest of the carbon atoms present in the molecule have a localized excess of negative charge. In this

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