Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Nkungli, Nyiang Kennet; Ghogomu, Julius Numbonui

doi:10.1155/2016/7909576

Cited by 19 publications

(17 citation statements)

References 35 publications

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“…It has been used frequently as a threshold value of the NLO parameters. As can be noted, the values of all parameters for the compounds studied here are greater than those values found for the urea parameters (µ = 1.37D, α = 3.83 × 10 −24 esu, and γ = 4.16 × 10 −36 esu) [37][38][39]. When our results are compared with those of urea, compound I is 3.1 times greater for the dipole moment, 8.8 times greater for the average linear polarizability and 20.5 times greater for the second hyperpolarizability, while compound II is 2.3 times larger for the dipole moment, 9.0 times greater for linear polarizability, and 19.5 times greater for the average value of the second hyperpolarizability.…”

Section: Resultscontrasting

confidence: 65%

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

et al. 2017

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Abstract:In this article, we study the electric properties of two coumarin derivatives whose difference stems from the change of substituents at 3-position of the pendant benzene ring (C 18 H 15 NO 3 ) and (C 18 H 15 NO 4 ). We use the supermolecule approach to deal with the molecules under the effect of the crystalline environment to calculate dipole moment, linear polarizability, and second-order hyperpolarizability, for the isolated and embedded molecules, including the static and dynamic cases and the presence of solvents. The (hyper) polarizabilities were derived from an iterative process and an ab initio computational procedure. In addition, we also calculated the HOMO-LUMO energies; at this point, the objective is to verify the effect of the exchange of substituents on the Band-Gap energy, an important parameter related to the excitation properties of coumarin compounds.

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Section: Resultscontrasting

confidence: 65%

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

et al. 2017

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“…As shown in the Table 2 the values of the average second hyperpolarizability (in units of 10 -36 esu) are 5.39 and 4.77 for isolated molecule and embedded molecule respectively. Although the values of the average dipole moment and average linear polarizability for the CAD were two and three times the urea values respectively, [50][51][52] the values of average second hyperpolarizability are found almost similar to urea (4.16 × 10 -36 esu) and smaller than the value for the L-arginine phosphate monohydrate crystal (14.16 × 10 -36 esu). 34 The calculations for the linear refractive index (n) via Eq.…”

Section: Static Electrical Parameters Computational Calculationmentioning

confidence: 63%

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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“… 2019b , Fonkem et al. 2019 , 2020 ; Nkungli and Ghogomu 2016 ; Song and Farwell 2004 ). Urea is one of a prototype molecule used for the purpose of comparison in the study of nonlinear optical (NLO) properties of molecular systems.…”

Section: Resultsmentioning

confidence: 98%

“…Hence, the molecules may equally have applications in linear and nonlinear optical active devices, photonic devices and in molecular electronics (Livshits et al 2014). This is due to the fact that the value of the dipole moment, the average polarizability, molar refractivity and second hyperpolarizability of the molecules at the RHF and DFT levels are larger than the corresponding value of Urea as reported in literature (Tadjouteu Assatse et al 2019b, Fonkem et al 2019Nkungli and Ghogomu 2016;Song and Farwell 2004). Urea is one of a prototype molecule used for the purpose of comparison in the study of nonlinear optical (NLO) properties of molecular systems.…”

Section: Linear and Nonlinear Propertiesmentioning

confidence: 92%

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

et al. 2020

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RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Electronic supplementary material The online version of this article (10.1007/s11082-020-02617-w) contains supplementary material, which is available to authorized users.

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Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Cited by 19 publications

References 35 publications

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

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