Nonlinear optical properties of thiazolidinone derivatives

Smokal, Vitaliy; Derkowska, B.; Czaplicki, Robert; Krupka, Oksana; Kolendo, A.; Sahraoui, B.

doi:10.1016/j.optmat.2007.10.019

Cited by 40 publications

(21 citation statements)

References 10 publications

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“…A seemingly limitless flexibility is now available to the quantum heterostructure device designer [5]. Semiconductors are tremendously important both technologically and economically [6][7][8][9][10][11][12]. Semiconductors with predictable and reliable electronic properties are necessary for mass production.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio investigation of structural, electronic and optical properties of InxGa1−xAs, GaAs1−yPy ternary and InxGa1−xAs1−yPy quaternary semiconductor alloys

Othman¹,

Kasap²,

Körözlü³

2010

Journal of Alloys and Compounds

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Section: Introductionmentioning

confidence: 99%

Ab-initio investigation of structural, electronic and optical properties of InxGa1−xAs, GaAs1−yPy ternary and InxGa1−xAs1−yPy quaternary semiconductor alloys

Othman¹,

Kasap²,

Körözlü³

2010

Journal of Alloys and Compounds

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“…The copolymers P1-P4 have been synthesized by free radical polymerization coumarin based methacrylic monomers and methylmethacrylate in 10% DMF solution with AIBN as radical initiator at 80°C (argon atmosphere other reagents and solvents were commercially available and used as received [15,16].…”

Section: Sample Preparationmentioning

confidence: 99%

Optical properties of coumarins containing copolymers

et al. 2015

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“…[6][7][8] In addition, thiazolidinones are also known to exhibit push-pull effects and have photovoltaic applications due to the substituent at position 5 of the thiazole moiety. 9,10 On the other hand, the presence of heteroatoms nitrogen, oxygen or sulfur incorporated into the heterocyclic rings may have a strong effect on the polarity and polarizability of the molecule, the angle of rotation between its fragments, the planarity and thus on its stability.…”

Section: Introductionmentioning

confidence: 99%

Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one

Rahmani¹,

Djafri²,

Chouaih³

et al. 2019

S.Afr.j.chem.

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In this study, some molecular properties of (2Z, 5Z)-3-N(4-methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl) allylidene) thiazolidin-4-one (MNTZ) are evaluated using a combination of spectroscopic characterization (FT-IR, 1 H and 13 C NMR chemical shifts) and theoretical calculations. Molecular geometry, vibrational wavenumbers, gauge-independent atomic orbital (GIAO), 1 H and 13 C chemical shift values and NBO analysis are investigated using B3LYP and PBE functionals with the 6-31G(d,p) basis set in the ground state. The calculated geometrical parameters and vibrational spectra are compared to available experimental data and each vibrational frequency is assigned on the basis of potential energy distribution (PED). The electronic transitions are calculated using time-dependent density functional theory (TDDFT). The energy band gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are obtained by computing the frontier molecular orbitals using the B3LYP/6-31G(d,p) and PBE/6-31G(d,p) levels along with the global reactivity descriptors. Mulliken atomic charges and molecular electrostatic potential (MEP) are simulated using both functionals to find more reactive sites for electrophilic and nucleophilic attack. Finally, the thermodynamic functions (heat capacity, entropy, and enthalpy) from spectroscopic data are obtained and discussed in the range of 100-1000 K.

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Nonlinear optical properties of thiazolidinone derivatives

Cited by 40 publications

References 10 publications

Ab-initio investigation of structural, electronic and optical properties of InxGa1−xAs, GaAs1−yPy ternary and InxGa1−xAs1−yPy quaternary semiconductor alloys

Ab-initio investigation of structural, electronic and optical properties of InxGa1−xAs, GaAs1−yPy ternary and InxGa1−xAs1−yPy quaternary semiconductor alloys

Optical properties of coumarins containing copolymers

Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one

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