Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative
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2017
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In this work we determine the linear and non-linear optical properties of a Fluoro-N-Acylhydrazide
derivative (FBHZ), using a combined supermolecule approach and an iterative
scheme of electrostatic polarization, where the atoms of neighbouring molecules are represented
by point charges. Our results for non-linear optics (NLO) are comparable to those
found experimentally, suggesting that FBHZ constitutes an attractive object for future studies
and for use as an interesting material for third-order NLO applications. The dynamic electrical
properties of FBHZ in different solvent media are reported. Its molecular properties are
closely related to supramolecular features; accordingly, we analysed all its crystal structure
properties via intermolecular interactions in the solid state, using X-ray crystallography data
and Hirshfeld surface (HS), including thermogravimetric analysis (TGA), differential scanning
calorimetry (DSC) and hot-stage microscopy (HSM), where the results reveal crystal
stability in respect to temperature variation.
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RODRIGUES, Rosemberg F. N. et al. Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative. PLoS One, San Francisco, v. 12, e0175859, 2017. DOI: 10.1371/journal.pone.0175859. DisponĂvel em: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0175859. Acesso em: 18 abr. 2023.