Open AccessSolid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative
Author(s) -
Rosemberg F. N. Rodrigues,
Leonardo R. Almeida,
Florisberto Garcia dos Santos,
Paulo S. Carvalho,
Wanderson C de Souza,
Kleber S. Moreira,
Gilberto L. B. Aquino,
Clodoaldo Valverde,
Hamilton B. Napolitano,
B. Baseia
Publication year - 2017
Publication title -
plos one
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.99
H-Index - 332
ISSN - 1932-6203
DOI - 10.1371/journal.pone.0175859
Subject(s) - supermolecule , intermolecular force , thermogravimetric analysis , differential scanning calorimetry , materials science , supramolecular chemistry , crystal structure , crystal (programming language) , molecule , crystallography , chemical physics , chemistry , physics , thermodynamics , organic chemistry , computer science , programming language
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.