Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material

Shobana, D.; Sudha, S.; Ramarajan, D.; Dimić, Dušan

doi:10.1016/j.molstruc.2021.131856

Cited by 41 publications

(25 citation statements)

References 28 publications

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“…There is an intense band at 1372.10 cm −1 , which is evidence of the presence of a nitrate group [ 39 ], as well as a peak in the range below 900, at approximately 650 [ 39 ], which corresponds to the vibrations of halogens, or in this case bromide. The peak at 3112.30 cm −1 corresponds to the O-H stretching vibration which belongs to the methanol molecule that is bound in the outer sphere of the complex [ 40 , 41 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

et al. 2022

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New complex Co(III) with ligand Pyridoxal-S-methyl-isothiosemicarbazone, (PLITSC) was synthesized. X-ray analysis showed the bis-ligand octahedral structure of the cobalt complex [Co(PLITSC-H)2]BrNO3·CH3OH (compound 1). The intermolecular interactions governing the crystal structure were described by the Hirsfeld surface analysis. The structure of compound 1 and the corresponding Zn complex (([Zn(PLTSC)(H2O)2]SO4·H2O)) were optimized at the B3LYP/6–31 + G (d,p)/LanL2DZ level of theory, and the applicability was assessed by comparison with the crystallographic structure. The natural bond orbital analysis was used for the discussion on the stability of formed compounds. The antibacterial activity of obtained complexes towards S. Aureus and E.coli was determined, along with the effect of compound 1 on the formation of free radical species. Activity of compound 1 towards the removal of methylene blue was also investigated. The voltammograms of these compounds showed the reduction of metal ions, as well as the catalyzed reduction of CO2 in acidic media.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

et al. 2022

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“…GaussView 5.0 [47], builder is used for visualization of results of K 3 O doped circulenes (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18). Gaussian 09 program [48] is used for execution of simulations of all doped circulenes.…”

Section: Methodsmentioning

confidence: 99%

“…NLO nanomaterials are highly demanded in optoelectronic and optics fields [7,8] because they have applications in communication, signal processing [9], data processing [10], and storage [11][12][13][14][15][16][17][18][19][20][21]. Different strategies are being adopted for improving the NLO response of nanomaterials including metal-ligand frameworks [22], electron push-pull mechanism [23], bond length alternation mechanism [24], octopolar complexes [25], NLO photoswitches [26], and generation of excess electrons in a system [27][28][29][30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%

Outstanding NLO response of K₃O@thia[n]circulenes; a DFT and molecular dynamics perspective

Kosar,

Mahmood

2023

Phys. Scr.

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The nonlinear optical (NLO) response of superalkali (K3O) doped thia[7&8]circulenes (1–18) is analyzed through density functional theory (DFT) calculations. The high interaction energies illustrate thermodynamic feasibility of these complexes. Natural bond orbital (NBO) charge analysis confirmed that electronic charge is transferred from K3O toward thia[7&8]circulenes. Additionally, the lowest unoccupied molecular orbital (LUMO)—the highest occupied molecular orbital (HOMO) energy gaps are reduced up to 0.81 eV after doping. Polarizability (α o) and the first hyperpolarizability (β o) values are used to estimate NLO response of doped circulenes. The highest α o and β o obtained for K3O doped thia[7&8]circulene (9) are 7297 au and 3.03 × 108 au, respectively. Two level model illustrates that the excited dipole moment as decisive factor for enhancement of NLO response. The electronic excitation is confirmed from ultraviolet-visible (UV–vis) spectroscopic analysis where all doped circulenes showed bathochromic shift. Ab initio molecular dynamics depicts strong interaction and high thermal stability of K3O doped thia[7]circulene 9. Thus, K3O doping on thia[n]circulenes (n = 7&8) remarkably enhanced the NLO response which assures the use of respective complexes in designing of building blocks for future optics.

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“…The Crystal Explorer 21.5 program was used to generate Hirshfeld surfaces (HS) mapped over d norm , shape-index and curvedness plots [31] , as previously studied in reference [32] . The structural input files of 3a and 3b were obtained from CIF data.…”

Section: Methodsmentioning

confidence: 99%

Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

Ramachandran

Rani

Jayanthi

et al. 2022

Journal of Molecular Structure

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Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material

Cited by 41 publications

References 28 publications

Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

Outstanding NLO response of K₃O@thia[n]circulenes; a DFT and molecular dynamics perspective

Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

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Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material

Cited by 41 publications

References 28 publications

Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand

Outstanding NLO response of K3O@thia[n]circulenes; a DFT and molecular dynamics perspective

Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

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Outstanding NLO response of K₃O@thia[n]circulenes; a DFT and molecular dynamics perspective