DFT study of third-order nonlinear susceptibility of a chalcone crystal

Valverde, Clodoaldo; Osório, Francisco A. P.; Fonseca, Tertius L.; Baseia, B.

doi:10.1016/j.cplett.2018.06.001

Cited by 47 publications

(37 citation statements)

References 35 publications

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“…In these calculations we have used the static value of the electric parameters (Table 2). In a more recent work the SM approach was used to simulate the linear refractive index and the third-order electric susceptibility of the (2E)-3-(3-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1one (3MPNP) crystal 53 with results close to the experimental ones. The CAM-B3LYP results for the linear refractive index and the static third-order non-linear susceptibility, n = 1.47 and χ (3)…”

Section: Static Electrical Parameters Computational Calculationmentioning

confidence: 76%

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Valverde

Castro²,

Vaz³

et al. 2018

ACSi

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We report a study of the structural and electrical properties of a carboxylic acid derivative (CAD) with structural formula C 5 H 8 O 2 ((E)-pent-2-enoic acid). Using the Møller-Plesset Perturbation Theory (MP2) and the Density Functional Theory (DFT/CAM-B3LYP) with the 6-311++G(d,p) basis set the dipole moment, the linear polarizability and the first and second hyperpolarizabilities are calculated in presence of static and dynamic electric field. Through the supermolecule approach the crystalline phase of the carboxylic acid derivative is simulated and the environment polarization effects on the electrical parameters are studied. Static and dynamic estimation of the linear refractive index and the third-order nonlinear susceptibility of the crystal are obtained and compared with available experimental results. The characteristic vibrational modes and functional groups present in CAD were analyzed by Fourier Transform Infrared Spectrum (FT-IR) in the region of 400-4000 cm-1. Through the Hirshfeld surface analysis the molecular structure and the vibrational modes properties of the CAD crystal are explored. The effects of solvent medium on the molecular properties are taken into account through the Polarizable Continuum Model (PCM). Also, the frontiers molecular orbitals, the band gap energy, and the global chemical reactivity descriptors are discussed. All the properties studied suggest that the present material may be considered for nonlinear optical material.

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Section: Static Electrical Parameters Computational Calculationmentioning

confidence: 76%

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Valverde

Castro²,

Vaz³

et al. 2018

ACSi

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“…The geometry of each eumelanin building block in water was optimized using the polarizable continuum model (PCM) [50] and was kept as rigid geometry during MC simulations. Effects of the electronic polarization of solute by the environment were included using a reliable iterative scheme, as reported in previous works [55][56][57]. In the QM calculations of the magnetic shielding constant σ( 15 N) of the eumelanin building blocks in liquid water, we have used the gauge including atomic orbitals (GIAO) approach to ensure gauge-origin invariant results [58,59].…”

Section: Theoretical Methodsmentioning

confidence: 99%

Section: Theoretical Methodsmentioning

confidence: 99%

15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

2020

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Theoretical results for the magnetic shielding of protonated and unprotonated nitrogens of eumelanin building blocks including monomers, dimers, and tetramers in gas phase and water are presented. The magnetic property in water was determined by carrying out Monte Carlo statistical mechanics sampling combined with quantum mechanics calculations based on the gauge-including atomic orbitals approach. The results show that the environment polarization can have a marked effect on nitrogen magnetic shieldings, especially for the unprotonated nitrogens. Large contrasts of the oligomerization effect on magnetic shielding show a clear distinction between eumelanin building blocks in solution, which could be detected in nuclear magnetic resonance experiments. Calculations for a π-stacked structure defined by the dimer of a tetrameric building block indicate that unprotonated N atoms are significantly deshielded upon π stacking, whereas protonated N atoms are slightly shielded. The results stress the interest of NMR experiments for a better understanding of the eumelanin complex structure.

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“…The supermolecular (SM) method was used to simulate the EPAF crystal; details of the SM approach are given in the work of C. Valverde et al [25]. To employ the SM approach, we have used the (x-ray) experimental geometry of the asymmetric unit of the EPAF.…”

Section: Nonlinear Optical Properties Of the Epaf Crystalmentioning

confidence: 99%

“…where N is the number of molecules per unit cell volume (V) and f is the Lorentz local field correction factor given by Table 6: DFT/CAM-B3LYP/ 6-311++ ( , ) results for the linear refractive index and third-order nonlinear susceptibility (10 −22 2 / 2 ) for the case dynamic ( = 532 ) of the EPAF crystal. The EPAF crystal presents a rapid convergence in the dipole moment through the SM approach [25] (see Figure 13). The quantum molecular calculations were performed with the Gaussian 09 program package [21].…”

Section: Nonlinear Optical Properties Of the Epaf Crystalmentioning

confidence: 99%

Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT

Valverde

Ribeiro

Soares

et al. 2019

Advances in Condensed Matter Physics

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In this work, the density functional theory (DFT) calculation combined with a polarizable continuum model (PCM) was used to study the solvent media effects on the electrical and geometrical behaviors of the Schiff-base derivative, (E)-4-[({4-[(pyridin-2-ilmetilideno)amino]phenyl}amino)-metil]fenol (EPAF). The linear and nonlinear optics parameters, as the dipole moment, linear polarizability, and first and second hyperpolarizabilities, were calculated at DFT/B3LYP/6-311+G(d) level, for the EPAF molecule in several solvent media. The dynamic behavior of the Hyper-Rayleigh Scattering (HRS) first hyperpolarizability was studied as function of the electric field frequency. The results presented for HRS first hyperpolarizability suggest that the studied crystal has good nonlinear optical properties. In addition, the gap energy was calculated from the HOMO-LUMO energies difference in several solvent media. The EPAF crystal intermolecular interactions were studied by the Hirshfeld surface analysis. The third-order electric susceptibility χ(3) of the crystal EPAF was also calculated, indicating the EPAF crystal as a promising candidate for NLO applications in photonic and optoelectronic devices.

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DFT study of third-order nonlinear susceptibility of a chalcone crystal

Cited by 47 publications

References 35 publications

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT

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