Ab-initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications

Karakas, A.; Karakaya, Mustafa; Ceylan, Yusuf; Kouari, Y. El; Taboukhat, S.; Boughaleb, Y.; Sofiani, Z.

doi:10.1016/j.optmat.2016.01.036

Cited by 24 publications

(7 citation statements)

References 30 publications

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“…For this reason, analog synthesis is being optimized using new methods, such as quantum mechanical calculations [ 38 , 39 ]. In recent years, quantum chemical (QC) methods have emerged as an efficient tool for the accurate prediction of stability and chemical reactivity of molecules [ 40 , 41 , 42 ]. Among the full methods used in QC, density functional theory (DFT) can mainly be mentioned.…”

Section: Introductionmentioning

confidence: 99%

Nonaqueous Capillary Electrophoretic Separation of Analogs of (24R)-1,24-Dihydroxyvitamin D3 Derivative as Predicted by Quantum Chemical Calculations

2023

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Nonaqueous capillary electrophoretic (NACE) separation was obtained of analogs of (24R)-1,24-dihydroxyvitamin D3 derivative (calcipotriol) as predicted by quantum chemical calculations supported by the density functional theory (DFT). Among the key electronic properties investigated, absolute values of the dipole polarizability and energy gap between HOMO and LUMO molecular orbitals of the analog molecules differ significantly for particular analogs, and there is a direct relationship with their electrophoretic migration time. These differences and relationships suggest that the structurally related analogs should be separable in the electrostatic field. Indeed, the robust, sensitive, and rapid NACE method was first developed for the identification and determination of the anticancer analog of calcipotriol (coded PRI-2205) and its process-related impurities (coded PRI-2201, PRI-2203, and PRI-2204) in organic and aqueous biological solutions. The direct relation between the calculated electronic properties of the analogs and the experimental electrophoretic migration time could be a promising prospect for theoretically predicting the electrophoretic separations.

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Section: Introductionmentioning

confidence: 99%

Nonaqueous Capillary Electrophoretic Separation of Analogs of (24R)-1,24-Dihydroxyvitamin D3 Derivative as Predicted by Quantum Chemical Calculations

2023

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“…Tetrathiafulvalene (TTF) and its derivatives, as substituted olefins, are known from both experimental [1] and theoretical data [2] to have excellent mers [8], materials for non-linear optics (NLO) [9,10], cationic sponges [11], ferromagnetic organic magnets [12], liquid crystals [13], dendrimers [14], molecular rotaxanes and catenanes [15]. Recently, TTFbased molecular systems with electron donor (D) and acceptor (A) groups have attracted considerable interest as dyads (D-A).…”

Section: Introductionmentioning

confidence: 99%

DFT/TD-DFT computational study of the tetrathiafulvalene-1,3-benzothiazole molecule to highlight its structural, electronic, vibrational and non-linear optical properties

Midoune¹,

Messaoudi²

2020

Comptes Rendus. Chimie

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In this work, we report a computational study of the molecular structure and vibrational spectral analyses of tetrathiafulvalene-1,3-benzothiazole at the DFT level by using the B3LYP method and the 6-31G** basis set. The optimized structure is consistent with the experimental result. The vibrational spectra of tetrathiafulvalene-1,3-benzothiazole (TTF-CH=CH-BTA) are calculated at the same level of theory (DFT/B3LYP/6-31G**), and theoretically calculated vibrational frequencies and assignments are found to agree well with experimental FT-IR and FT-Raman values. Partial atomic charge, molecular electrostatic potential (MEP) map, and global and local reactivity descriptors highlight the reactive sites of the molecule with possible prediction of its reactivity. An analysis of the frontier molecular orbitals provides an estimation of the charge transfer properties of the molecules. In addition, a detailed picture of the intra-and intermolecular interactions shows hyperconjugative interactions based on the charge delocalization that emerges from the natural bond orbital analysis. The non-linear optical properties can be also estimated by the determination of first hyperpolarizabilities of TTF-CH=CH-BTA. For this molecule, the excitation energy, the wavelength and the oscillator strength, derived from a time-dependent DFT method, are presented.

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“…Earlier, non-linear optical (NLO) materials were majorly based on inorganic crystals but despite having mechanical and thermal stability, they have limited second order coefficients. From recent times potential researches are dwelling upon organic and metal organic NLO materials [1][2][3][4][5]. For the potential applications in the photonic devices, the search for novel materials having large second order nonlinear optical properties are currently a subject of consideration [6,7].…”

Section: Introductionmentioning

confidence: 99%

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Srivastava¹,

Khan²

2020

Mater. Res. Express

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The modelling and geometry optimisation of metal-organic complexes of dibenzothiophene have been done to analyse their electronic, optoelectronic, and thermodynamic properties in the gas phase and in solvent phase (Heptane, Chloroform, Dichloroethane, Ethanol, Acetonitrile, Water). The Density functional theory (DFT) has been used to deduce the properties like polarizability (α), dipole moment (μ), first hyperpolarizability (β), second hyperpolarizability (γ), susceptibility (χ), dielectric constant (ò), refractive index (n), and thermodynamic properties, using the B3LYP functional and LANL2DZ basis function. The high values of n, χ, β, and α, and the small values of HOMO-LUMO energy gap, and ò affirm good optoelectronic and electronic applications for the studied molecules.

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Ab-initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications

Cited by 24 publications

References 30 publications

Nonaqueous Capillary Electrophoretic Separation of Analogs of (24R)-1,24-Dihydroxyvitamin D3 Derivative as Predicted by Quantum Chemical Calculations

Nonaqueous Capillary Electrophoretic Separation of Analogs of (24R)-1,24-Dihydroxyvitamin D3 Derivative as Predicted by Quantum Chemical Calculations

DFT/TD-DFT computational study of the tetrathiafulvalene-1,3-benzothiazole molecule to highlight its structural, electronic, vibrational and non-linear optical properties

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

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