Hirshfeld surfaces and nonlinear optics on two conformers of a heterocyclic chalcone
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2018
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Heterocyclic chalcones have been prominent in the scientific community due to various
biological activities reported for these compounds. The structural knowledge of heterocyclic
chalcones can help in the understanding of their mechanism of action. The Hirshfeld surfaces
were used to study the supramolecular arrangement of two conformers present into asymmetric
unit of the heterocyclic chalcone (2E)-3-(4-methylphenyl)-1-(pyridin-3-yl)-prop-2-en-1-one on
crystalline state. In addition, the linear polarizability (α), the first hyperpolarizability (β||z), and
the second hyperpolarizability (γ) of the conformers were calculated to get a better insight on the
linear and nonlinear optical behaviors of these structures in presence of solvent medium, as well
as their band-gap energies. The Hirshfeld surfaces confirmed the presence of C−H···N, C−H···O
and C−H···C interactions in packaging stabilization. Finally, the 2D fingeprint plot was used to
the quantification of contacts and indicated that there are both π···π and C−H···π interactions
present in the compound.
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Heterocyclic chalcone, Supramolecular arrangement, NLO properties
Citação
CUSTODIO,Jean M. F.; MOREIRA, Cauã A.; VALVERDE, Clodoaldo; AQUINO, Gilberto L. B. de; BASEIA, Basílio; NAPOLITANO, Hamilton B. Hirshfeld surfaces and nonlinear optics on two conformers of a heterocyclic chalcone. Journal of the Brazilian Chemical Society, São Paulo, v. 29. n. 2, p. 258-268, 2018. DOI: 10.21577/0103-5053.20170136 . Disponível em: https://www.scielo.br/j/jbchs/a/rWt9szBsQgNKtcmypv3nqhR/?lang=en. Acesso em: 18 abr. 2023.