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Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative.

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.

SUBMITTER: Rodrigues RFN

PROVIDER: S-EPMC5402957 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature

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Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative.

Rodrigues Rosemberg F N RFN Almeida Leonardo R LR Santos Florisberto G Dos FGD Carvalho Paulo S PS Souza Wanderson C de WC Moreira Kleber S KS Aquino Gilberto L B de GLB Valverde Clodoaldo C Napolitano Hamilton B HB Baseia Basílio B

PloS one 20170424 4

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-ord ...[more]

PMID: 28437446

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Project description:A novel zinc phthalocyanine derivative [2(3), 9(10), 16(17), 23(24) tetrakis-4-((4-(1,4,5-triphenyl-1H-imidazol-2-yl)phenyl)ethynyl)phthalocyanine zinc(ii) (PBIPC)] was synthesized by incorporating a triphenyl imidazole moiety at its peripheral positions. The detailed mechanisms of absorption, emission, electrochemical, nonlinear optical (NLO) and photophysical (excited state dynamics) properties of PBIPC were explored. The absorption and emission properties of the compound were studied in different solvents. The incorporation of a triphenyl imidazole moiety at the peripheral position of the zinc phthalocyanine slightly broadened the Soret band. The emission studies revealed fluorescence quantum yields to be in the range of 0.11-0.22. The time-resolved fluorescence data established the radiative lifetimes to be in the nanosecond range. The oxidation and reduction processes were found to be ring centered, which were studied using the cyclic voltammetry (CV) technique. The energy optimized structures and HOMO-LUMO levels were calculated using DFT, TD-DFT analysis and were employed by means of hybrid functional theory (B3LYP) at 6-31G (d,p) basis set in the Gaussian 09 package. Two-photon absorption was observed in the NLO studies performed in the visible wavelength range of 600-800 nm while the nonlinear absorption was dominated by three- and four-photon absorption processes in the NIR wavelength range (1.0-1.5 μm). The molecule exhibited self-focusing behavior for all the wavelengths. Finally, the excited state dynamics of the title molecule PBIPC were investigated using femtosecond transient absorption spectroscopy and the results obtained were understood on the basis of a simple three kinetic model, for excitation wavelengths of 400 nm (Soret band) and 650 nm (Q-band). Both the spectra demonstrated a broad positive transient absorption (TA) data which overlapped with the ground state bleach (GSB), which in turn displayed a red shift over a delay of ∼2 ns. The lifetimes revealed a possibility of intersystem crossing (τ > 1 ns) owing to the triplet state transition.

Dataset Information

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative.

Publications

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative.

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