Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

Labidi, Nouar Sofiane

doi:10.1155/2013/964328

Cited by 4 publications

(4 citation statements)

References 13 publications

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“…The subscripts , , and label the , , and components, since the external electric field is applied to the molecule with coordinates along , , and directions [13,24]. The first static hyperpolarizability tensor tot is defined as…”

Section: Computational Details and Backgroundmentioning

confidence: 99%

“…Other necessary conditions for significant quadratic NLO properties in molecular materials include noncentrosymmetry, low optical loss, high thermal and mechanical stability, intense low-energy electronic transitions with charge transfer (CT) character, and significant intramolecular charge transfer (ICT) owing to electron cloud movement from an electron donor to an electron acceptor through a -conjugate bridge [10,11]. Molecules with 2 Journal of Theoretical Chemistry excellent NLO properties usually contain an electron-donor group (D) and an electron-acceptor group (A) linked through an intervening -conjugated framework, forming the socalled D--A structure or push-pull system [12,13]. Effective methods of enhancing the second-order NLO responses of materials involve increasing the donor-acceptor capabilities of D and A and increasing the length of the -conjugated pathway between them [2,9,14].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Nkungli

Ghogomu

2016

Journal of Theoretical Chemistry

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Nonlinear optical (NLO) properties of organic and metal-organic materials are of considerable interest to emerging optoelectronic and photonic technologies. Much work has been carried out on the former materials but the latter ones have received less attention till date. Herein, a density functional theory (DFT) study on the combined effects of transition metal chelation and solvent polarity on the first hyperpolarizability ( tot ) of 4-methoxyacetophenone thiosemicarbazone (MAPTSC) is reported. MAPTSC exhibits a tautomeric form with higher optical nonlinearity rendering its NLO response in polar solvents potentially switchable. Our results have revealed significant modifications of the first hyperpolarizability of MAPTSC upon complexation with different transition metal chlorides in the presence of solvents with varying dielectric constants. Therefore, its second-order NLO response is highly tunable by the synergy of transition metal chelation and solvent polarity. MAPTSC and its Zn(II) and Pt(II) chloride complexes are promising NLO materials because their gas-phase tot values are larger than those of the prototype push-pull molecules, paranitroaniline (PNA) and urea, by factors of about 1. 40-1.76 and 19.57-37.24, respectively; these factors greatly increase in polar solvent medium. Moreover, they possess high optical transparencies in the visible region of the electromagnetic spectrum which mitigate transparency/nonlinearity trade-offs, thereby increasing the likelihood of broad band NLO response.

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Section: Computational Details and Backgroundmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Nkungli

Ghogomu

2016

Journal of Theoretical Chemistry

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“…Schiff bases also display a wide range of industrial application which includes their use as dyes and pigments 18 – 20 . These compounds show photochromic and thermochromic properties in the solid state 21 – 23 and have also been reported for their use as optical limiters in laser equipment 24 , 25 . Organic molecules of the Donor–Acceptor (D-A) type molecules have been investigated and reported for their optical limiting applications which are necessary to protect sensors from dangerous laser beams 26 .…”

Section: Introductionmentioning

confidence: 92%

Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde

Ani

Ibeji

Obasi

et al. 2021

Sci Rep

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Two Schiff bases, (E)-1-(4-methoxyphenyl)-N-((E)-3-(4-nitrophenyl)allylidene)methanamine (compound 1) and (E)-N-((E)-3-(4-nitrophenyl)allylidene)-2-phenylethanamine (compound 2) have been synthesized and characterized using spectroscopic methods; time of flight MS, 1H and 13C NMR, FT-IR, UV–VIS, photoluminescence and crystallographic methods. The structural and electronic properties of compounds 1 and 2 in the ground state were also examined using the DFT/B3LYP functional and 6-31 + G(d,p) basis set, while the electronic transitions for excited state calculations were carried out using the TD-DFT/6-31 + G(d,p) method. The Schiff base compounds, 1 and 2 crystallized in a monoclinic crystal system and the P21/c space group. The emission spectra of the compounds are attributed to conjugated π-bond interaction while the influence of the intra-ligand charge transfer resulted in a broad shoulder for 1 and a double emission peak for 2. The calculated transitions at 450 and 369 nm for 1 and 2 respectively are in reasonable agreement with the experimental results. The higher values of dipole moment, linear polarizability and first hyperpolarizability of 1, suggest a better optical property and better candidate for the development of nonlinear optical (NLO) materials.

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“…Organic molecules bearing donor and acceptor groups linked by π fragments [1,2] have been in pursuit of materials with large NLO properties. [3][4][5][6][7] Studies have similarly indicated the relevance of chirality toward NLO candidates.…”

Section: Introductionmentioning

confidence: 99%

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

et al. 2022

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Push-pull organic compounds with π-conjugated backbones are attracting considerable interest in terms of their highly efficient (NLO) non-linear optical effects. In this respect, cyano groups constitute one of the strongest electron acceptors suitable for NLO materials. We herein report the first 1,1,4,4tetracyanobutadiene (TCBD) spirobifluorene (SBF) through a double [2 + 2] cycloaddition-retroelectrocyclization. Enantiomeric resolution by HPLC using a chiral stationary phase (CSP) and theoretical calculations unveiled not only the nature of the potential energy surface, but also the absolute configuration of each enantiomer. Since both the presence of strong donor and acceptor, as well as the intrinsic non-centrosymmetric character of chiral compounds are a prerequisite for the development of NLO properties, the first hyperpolarizability of the developed system was theoretically calculated. The results suggested a strong dependence on the conformation and an intensity enhancement for certain conformers of 1 as compared to its allenic TCBD analogue. Therefore, the present study opens a new class of SBF compounds suitable for NLO applications.

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Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

Cited by 4 publications

References 13 publications

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

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

Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde

A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties

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