Optical and biological activities of organic 4-chloroaniline derivative crystals

The organic aromatic acid 4-Chloroanilinium Bromide (CAB) and 4-Chloroanilinium Thiocyanate (CAT) crystals were grown using solution method in ethanol solvent at room temperature. The crystalline structural parameters of the grown CAB and CAT crystals were determined using single XRD study. The Gaus...

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Bibliographic Details
Published in:Molecular physics 2023-12, Vol.ahead-of-print (ahead-of-print)
Main Authors: Andal, C., Kavitha, E., Chandran, S. Reshma
Format: Article
Language:English
Subjects:
Biological activity
Crystal growth
Energy bands
Energy gap
Ethanol
Fungicides
Gaussian 09 programme
Molecular structure
Nonlinear optics
Optical properties
Optoelectronic devices
Room temperature
second-order hyperpolarisability
Slow evaporation method
Spectrum analysis
Thiocyanates
UV-vis-NIR analysis
Visible spectrum
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Summary:The organic aromatic acid 4-Chloroanilinium Bromide (CAB) and 4-Chloroanilinium Thiocyanate (CAT) crystals were grown using solution method in ethanol solvent at room temperature. The crystalline structural parameters of the grown CAB and CAT crystals were determined using single XRD study. The Gaussian 09 programme was applied to determine the molecular geometrical structure and second-order hyperpolarisability value. The linear optical property of the grown crystals was confirmed with the determined energy band gap value from Gaussian 09 programme as well as experimental UV-visible spectrum analysis. The calculated value of second-order hyperpolarisability from Gaussian 09 programme for nonlinear optical property is proved that the grown crystals are suitable candidates for optoelectronic device applications. The biological activity of the grown crystals was proved with antibacterial and antifungal studies and are promising candidates for the development of antibiotic drugs against tested bacterial strains and hence it is suitable for pharmaceutical applications.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2023.2240438