Computational studies on nonlinear optical property of novel Wittig-based Schiff-base ligands and copper(II) complex

Rajasekhar, Bathula; Patowary, Nidarshana; Danish, K Z; Swu, Toka

doi:10.1080/00268976.2018.1460497

Cited by 4 publications

(2 citation statements)

References 32 publications

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“…27 In particular, the 6-31G(d) basis set for non-metal elements (C, H, N, S, and Cl) and the LANL2DZ basis set for the copper metal atom were both studied. 28 Using the same level of theory, the complex's neutral bond orbital (NBO) analysis was carried out using the Gaussian 06 program. 29…”

Section: Computational Detailsmentioning

confidence: 99%

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of the New Binuclear Copper(I) Complex Containing 2-Benzimidazolethiole and Triphenylphosphine Ligands

Ali

2023

ACSi

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The reaction of 2-benzimidazolethiole (L) with copper dichloride in the presence of two equivalents of triphenylphosphine led to a binuclear complex of the type [Cu(L)2(Ph3P)2Cl2]: dichloridobis(μ-1,3-dihydro-2H-benzimidazole-2-thione)bis(triphenylphosphine)-di-copper. The Cu(I) compound has been fully identified by elemental analysis, molar conductivity, FT-IR, UV/Vis, and single-crystal X-ray diffraction (XRD). The XRD study reveals that the complex has distorted tetrahedral geometry around the Cu(I) center, which contains two bridge sulfur atoms. The Hirshfeld surface mapped over dnorm, shape index, and curvature revealed important H…H, H…C/C…H, and H…Cl/Cl…H intermolecular interactions as the main contributors to crystal packing. The natural bond orbital (NBO) was applied to understand the strength of nucleophilic and electrophilic attack between ligands and Cu(I) ions. Furthermore, density functional theory (DFT) was employed to demonstrate the molecular reactivity and stability of the ligands and copper complex.

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Section: Computational Detailsmentioning

confidence: 99%

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of the New Binuclear Copper(I) Complex Containing 2-Benzimidazolethiole and Triphenylphosphine Ligands

Ali

2023

ACSi

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“…Quantum mechanics are also widely used to investigate the molecules at the molecular level to give useful guidelines in the design of organic NLOphoric materials. [17,[45][46][47][48][49][50][51][52][53][54] In the present work, we have investigated for the first time the effect of functional group isomers and position isomers of azo and azomethine, and their effect on linear and non-linear optical properties. For this purpose, we have selected three reported molecules [55,56] VA-1,VI (1-2) and are synthesized as previously reported by our group in same manner we have synthesized one azo analog VA-2 (see Scheme 1).…”

Section: Introductionmentioning

confidence: 99%

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Mishra

Ghanavatkar

Sharma³

et al. 2020

ChemistrySelect

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Functional group and position isomers of azo and azomethine were selected to investigate their effect on linear and NLO properties. The azo and azomethine analogs show absorption maxima in the range 460–500 nm and 375–435 nm respectively. They are emissive in green, orange to the deep red region with a large Stokes shift of 100–200 nm. When we compared azo and azomethine chromophores i. e. functional group isomers, azo chromophore shows a bathochromic shift of 50–103 nm, while in case of position isomers azo and azomethine having larger conjugation effect i. e. VA‐2 and VI‐2 show a more bathochromic shift of 28 nm and 42 nm than the corresponding analogs VA‐1 and VI‐1, which show respectively 466 nm and 379 nm. Band gaps evaluated by electrochemical method and DFT method are correlated with the bathochromic shift in absorption maxima. The dyes are thermally stable (up to 280 °C). Open and closed aperture Z‐scan techniques were used to evaluate the third order non‐linear optical (NLO) parameters ‐ nonlinear absorptive coefficient (β), nonlinear refractive index (η2), and third order non‐linear optical susceptibility (χ (3)). NLO properties were theoretically calculated by using DFT method with six different functionals. Mean absolute error (MAE) and standard deviation (SD) were evaluated to get more insight into theoretical calculation. With the set of calculated data points, MAE and SD calculated to check performance of the DFT functional. Different functionals were used to evaluate vertical excitation values and compared it with experimental absorption maxima.

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Computational studies on G-quadruplex DNA-stabilizing property of novel Wittig-based Schiff-Base ligands and their copper(II) complexes

et al. 2018

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Computational studies on nonlinear optical property of novel Wittig-based Schiff-base ligands and copper(II) complex

Cited by 4 publications

References 32 publications

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of the New Binuclear Copper(I) Complex Containing 2-Benzimidazolethiole and Triphenylphosphine Ligands

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of the New Binuclear Copper(I) Complex Containing 2-Benzimidazolethiole and Triphenylphosphine Ligands

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Computational studies on G-quadruplex DNA-stabilizing property of novel Wittig-based Schiff-Base ligands and their copper(II) complexes

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