Growth, thermal, optical limiting and computational studies of organic single crystal

8-hydroxyquinolinium 2-chloro-5-nitrobenzoate dihydrate (8HQ2C5N) single crystal was grown by slow cooling solution growth technique using ethanol: water (1:1) mixed solvent. Powder X-ray diffraction was utilized to compute the unit cell parameters and crystallinity of the crystal. A strong π→π* abs...

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Bibliographic Details
Main Authors: Bharathi, M. Divya, Anbalagan, G.
Format: Conference Proceeding
Language:English
Subjects:
Absorption
Chromophores
Constraining
Crystal growth
Differential scanning calorimetry
Ethanol
Hydroxyquinoline
Molecular orbitals
Nitrobenzoic acid
Optical properties
Protonation
Single crystals
Stability analysis
Thermal stability
Time dependence
Unit cell
X ray powder diffraction
X-ray diffraction
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Summary:8-hydroxyquinolinium 2-chloro-5-nitrobenzoate dihydrate (8HQ2C5N) single crystal was grown by slow cooling solution growth technique using ethanol: water (1:1) mixed solvent. Powder X-ray diffraction was utilized to compute the unit cell parameters and crystallinity of the crystal. A strong π→π* absorption was observed at 239 nm, due to protonation of hydrogen from 2-chloro-5-nitrobenzoic acid to 8-hydroxyquinoline. Also, a weak absorption due to n→ π* located at 282 nm which was due to N=O and C=O of the heteromolecule chromophores of delocalized lone pair electron. The thermal stability was analyzed through the differential scanning calorimetric (DSC) study. Optical limiting property of crystal was studied and the crystal is suitable for optical limiting applications. The electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent DFT approach.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.5098603