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- Title
Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative.
- Authors
Rodrigues, Rosemberg F. N.; Almeida, Leonardo R.; Santos, Florisberto G. dos; JrCarvalho, Paulo S.; Souza, Wanderson C. de; Moreira, Kleber S.; Aquino, Gilberto L. B. de; Valverde, Clodoaldo; Napolitano, Hamilton B.; Baseia, Basílio
- Abstract
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.
- Subjects
HYDRAZIDES; SOLID state chemistry; NONLINEAR optical techniques; SUPRAMOLECULES; ELECTROSTATICS
- Publication
PLoS ONE, 2017, Vol 12, Issue 4, p1
- ISSN
1932-6203
- Publication type
Article
- DOI
10.1371/journal.pone.0175859