posted on 2018-12-18, 00:00authored byJean M. F. Custodio, Ricardo R. Ternavisk, Cristino J. S. Ferreira, Andreza S. Figueredo, Gilberto L. B. Aquino, Hamilton B. Napolitano, Clodoaldo Valverde, Basílio Baseia
Organic
molecules with electron acceptors or withdrawal substituents
terminal at π-conjugated system are promising candidates to
be explored as materials with high linear and nonlinear optical properties.
On the basis of these features, a novel asymmetric azine (7E, 8E)-2-(3-methoxy-4-hydroxy-benzylidene)-1-(4-nitrobenzylidene)hydrazineC15H13N3O4 (NMZ) was synthesized.
The molecular structure of NMZ was elucidated by X-ray crystallography
and the supramolecular arrangement was analyzed from Hirshfeld surface
methodology. An iterative electrostatic scheme using a super molecule
approach, where neighboring molecules are represented by charge points,
was employed to investigate optical dipole moment (μ), the linear
polarization (α) and the first (β) and second (γ)
hyperpolarizabilities. The NMZ crystallized in the centrosymetric
space group P21/n and packs via combined O–H···O,
C–H···O, and N···π interactions.
The macroscopic property of third order χ(3) found
for the NMZ is 298.62 times greater than values reported for chalcone
derivative (2E)-1-(3-bromophenyl)-3-[4 (methylsulfanyl)phenyl]prop-2-en-1-one.
The results for NMZ indicate a good nonlinear optical effect.