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Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration.

ABSTRACT: A Schiff base, namely, 4-[(2-hydroxy-3-methoxybenzylidene) amino] benzoic acid (L1), has been synthesized by the condensation reaction. It has been characterized by Fourier transform infrared spectroscopy , UV-vis spectroscopy, single-crystal X-ray diffraction, and DFT/B3LYP calculations. Single-crystal X-ray crystallographic analysis revealed that L1 exists in the zwitterionic (N-H···...O) form. The supramolecular interactions were investigated by Hirshfeld surface analysis. In addition, third-order nonlinear optical (NLO) properties of L1 were also investigated. The nonlinear refractive index (n₂), nonlinear absorption coefficient (?), and the third-order NLO susceptibility (?⁽³⁾) have been estimated at different concentrations and at different laser powers using close and openaperture Z-scan data. The values of the parameters were found to be varying almost linearly with concentration and power. The present study revealed the utility of the material for various optoelectronic devices such as optical switches, optical data storage devices, and optical sensors. The optical limiting study reveals that this material can also be exploited as an instrument protector from unwanted laser illumination. Furthermore, the NLO behavior of L1 has also been studied by B3LYP/6-311++G(d,p) results.

SUBMITTER: Kamaal S

PROVIDER: S-EPMC7948218 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration.

Kamaal Saima S Mehkoom Mohd M Ali Arif A Afzal S M SM Alam Mohammad Jane MJ Ahmad Shabbir S Ahmad Musheer M

ACS omega 20210225 9

A Schiff base, namely, 4-[(2-hydroxy-3-methoxybenzylidene) amino] benzoic acid (<b>L1</b>), has been synthesized by the condensation reaction. It has been characterized by Fourier transform infrared spectroscopy , UV-vis spectroscopy, single-crystal X-ray diffraction, and DFT/B3LYP calculations. Single-crystal X-ray crystallographic analysis revealed that <b>L1</b> exists in the zwitterionic (N-H···...O) form. The supramolecular interactions were investigated by Hirshfeld surface analysis. In ad ...[more]

PMID: 33718709

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Project description:In the present investigation, quantum chemical calculations have been performed in a systematic way to explore the optoelectronic, charge transfer, and nonlinear optical (NLO) properties of different bis(dicyanomethylene) end-functionalized quinoidal oligothiophenes. The effect of different conformations (linking modes of thiophene rings) on conformational, optoelectronic, and NLO properties are studied from the best-performed dimer to octamer. The optical and NLO properties of all the selected systems (1-7) are calculated by means of density functional theory (DFT) methods. Among all the designed compounds, the largest linear isotropic (αiso) polarizability value of 603.1 × 10-24 esu is shown by compound 7 which is ∼12, ∼16, ∼9, ∼11, ∼10, and ∼4 times larger as compared to compounds 1-6, respectively. A relative investigation is performed considering the expansion in third-order NLO polarizability as a function of size and conformational modes. Among all the investigated systems, system 7 shows the highest value of static second hyperpolarizability ⟨γ⟩ with an amplitude of 7607 × 10-36 esu at the M06/6-311G** level of theory, which is ∼521, ∼505, ∼38, ∼884, ∼185, and ∼15 times more than that of compounds 1-6, respectively. The extensively larger ⟨γ⟩ amplitude of compound 7 with higher oscillator strength and lower transition energy indicates that NLO properties are remarkably dependent upon linking modes of thiophene rings and its chain length. Furthermore, to trace the origin of higher nonlinearities, TD-DFT calculations are also performed at the same TD-M06/6-311G** level of theory. Additionally, a comprehensive understanding of the effect of structure/property relationship on the NLO polarizabilities of these investigated quinoidal oligothiophenes is obtained through the inspection of Frontier molecular orbitals, the density of states (TDOS and PDOS), and molecular electrostatic potential diagrams including the transition density matrix. Hence, the current examination will not just feature the NLO capability of entitled compounds yet additionally incite the interest of experimentalists to adequately modify the structure of these oligothiophenes for efficient optical and NLO applications.

Dataset Information

Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration.

Publications

Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration.

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