Structural, optical, mechanical and dielectric property studies of adduct single crystal 2,4,6-trinitrobenzene-1,3-diol-2-methylimidazole: A spectroscopic and theoretical approach

Hilary, H. Jude Leonard; Prabhu, Dhamodharan; Prabakar, P.C. Jobe; Ferdinand, A. Christy; Thiyagaraj, S.; Moorthy, N. S. Hari Narayana

doi:10.1016/j.physb.2019.04.027

Cited by 5 publications

(3 citation statements)

References 52 publications

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“…This value is notable because it is less than that of the van der Waals radii (2.72 Å) for oxygen and hydrogen atoms. [21] The calculated methyl C6-H20, C6-H21, and C6-H22 bond length is 1.09 Å, which is experimentally observed as 0. S1, Supporting Information).…”

Section: Optimized Geometrymentioning

confidence: 84%

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Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Karthika,

Senthilkumar,

Dhivya

et al. 2023

Cryst. Res. Technol.

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An organic 5‐methyl‐1H‐imidazole‐3‐ium‐4‐carboxybutanoate (5MIC) co‐crystal is grown by slow evaporation solution growth technique (SEST) at room temperature. The 5MIC is synthesized using 4‐methylimidazole and glutaric acid in a 1:1 ratio using methanol as a solvent. The 5MIC crystal lattice parameters are identified using single‐crystal X‐ray diffraction analysis. The experimental X‐ray diffraction (XRD) and DFT structural parameter values have good correlations. The intermolecular interactions of the 5MIC crystal are found using Hirshfeld surface and 2D fingerprint plots. The computed C–N stretching vibration of the imidazole ring is observed at 1498, 1233, and 1064 cm−1. The HOMO is located on 4‐methylimidazole moiety of 5MIC molecule. Densities of state are used to find out the molecular orbital compositions of the 5MIC molecule. Mulliken analysis shows that the C13 (−0.86) atom has the lowest negative charge. The MEP surface color coded of 5MIC lies between 7.950 e−3 and −7.950 e−3. The 5MIC molecule has four types of intermolecular transitions. The first‐order hyperpolarizability (β) value of 5MIC molecule is 5.48×10−30 esu. The 5MIC crystal is thermaly stable up to 146 °C. The photoluminescence emission is observed from 400 to 600 nm. The 5MIC crystal shows SHG characteristics.

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Section: Optimized Geometrymentioning

confidence: 84%

“…The aromatic compounds have a high degree of resonance stability due to their alternating double bonds. [ 21 ] The powdered 5MIC sample was excited at a wavelength of 370 nm. The photoluminescence spectrum has been analyzed in the ranges from 400 to 600 nm ( Figure ).…”

Section: Resultsmentioning

confidence: 99%

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Karthika,

Senthilkumar,

Dhivya

et al. 2023

Cryst. Res. Technol.

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“…The UV-Vis spectrum gives information about the absorption of UV and visible light which involves in the transmission of electron in σ and π orbitals from the ground to the higher energy states [22,23]. The optical absorption spectrum of BISA crystal is given in Fig.…”

Section: Resultsmentioning

confidence: 99%

Crystal growth and characterization of Benzimidazolium salicylate single crystal for nonlinear optical studies and antibacterial activity

Priya¹,

Balakrishnan²,

Lakshmanan³

et al. 2020

Phys. Chem. Solid St.

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Organic non-linear optical Benzimidazolium salicylate (BISA) single crystals have been harvested from methanol solution by slow evaporation method. The grown crystals belong to the monoclinic crystal system with space group P21/c. Good crystalline nature of grown BISA crystal was confirmed by PXRD. The FTIR spectrum analysis affirms the presence of functional groups in BISA crystal. From the UV‒Vis-Absorption spectrum, the lower cut-off wavelength (356 nm) and its energy band gap and linear refractive index were calculated. Luminescence spectrum was recorded to explore the emission peak at 426 nm. The mechanical strength of BISA crystal was determined by Vickers microhardness tester and mechanical parameters like C11, Hk, Kc, and Bi were calculated for the first time. Dielectric properties of grown crystals were systematically investigated for different temperatures. Further, electronic polarizability (α) were calculated using Penn analysis and Clausius‒Mossotti equation. Z‒scan measurement was taken to explore the third-order NLO properties of BISA crystal. For the first attempt, the BISA crystals were tested against five human pathogenic bacterial, i.e. Bacillus cereus, Staphylococcus aureus, Shigella flexneri, Vibrio cholerae, and Klebsiella pneumoniae. Existing results established that Benzimidazolium salicylate crystals might find useful applications in nonlinear optics and antimicrobial field.

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Crystal growth, structural, optical, thermal, DFT and SHG studies of an organic crystal: 2,6-diaminopyridin-1-ium hydrogen glutarate (2,6 DAG)

Karthika,

Senthilkumar,

Dhivya

et al. 2024

J Mater Sci: Mater Electron

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Structural, optical, mechanical and dielectric property studies of adduct single crystal 2,4,6-trinitrobenzene-1,3-diol-2-methylimidazole: A spectroscopic and theoretical approach

Cited by 5 publications

References 52 publications

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Crystal growth and characterization of Benzimidazolium salicylate single crystal for nonlinear optical studies and antibacterial activity

Crystal growth, structural, optical, thermal, DFT and SHG studies of an organic crystal: 2,6-diaminopyridin-1-ium hydrogen glutarate (2,6 DAG)

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