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B. MOHANBABU1, R. BHARATHIKANNAN2,* , G. SIVA2
- Departmet of Physics, Sri Shakthi Institute of Engineering and Technology, Coimbatore
- Departmet of Physics, SRMV College of Arts and Science, Coimbatore
The slow evaporation technique was adopted for the growth of single crystals of 5-bromopyridine-4-hydroxybenzoic acid at room temperature. At the beginning of the process of analysis, the crystal was subjected to single crystal X-ray diffraction analysis. The Mulliken atomic charge and the values of electronegativity and chemical hardness index were calculated to interpret and predict the reactive behaviour. Due course, frontier molecular orbitals energies were analysed to explain the eventual charge transfer interactions that takes place within the molecules. Further, the dielectric study highlighted thatthe low dielectric constant value was observed at a high frequency range. The stiffness constant and yield strength were also calculated by the micro-hardness value. The total static dipole moment (), mean polarizability (), anisotropy of polarizability () and first order hyperpolarizability (β) were calculated from Gaussian output. Finally, the third order nonlinear optical parameters like refractive index (n2), absorption coefficient (β) and third order susceptibility ( ) were estimated by Z-scan studies. The compound exhibited a good antibacterial and antifungal activity compared with standard antibacterial and fungal species. The compound has significant antioxidant activity against free DPPH radicals..
Z-Scan, NLO, HOMO – LUMO, hyperpolarizability, Antimicrobial Activity.
Submitted at: July 6, 2015
Accepted at: Oct. 28, 2015
B. MOHANBABU, R. BHARATHIKANNAN, G. SIVA, Synthesis, growth, Spectral, third order nonlinear optical and antimicrobial behaviour of 5-bromopyridine-4-hydroxybenzoic acid single crystals, Journal of Optoelectronics and Advanced Materials Vol. 17, Iss. 11-12, pp. 1603-1614 (2015)
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