• Dr.M.Amalanathan
• S.Loice Bessylet
• C.Gnana Sampantham
• D.Usha
• M.Sony Michael Mary

The molecular geometrical, molecular static polarizability and hyperpolarizability parameters, Molecular Hirshfeld molecular docking analysis as well as HOMO-LUMO energies of 3-(2-bromoacetyl)-2H-chromen-2-one in the ground state were examined using DFT levels of density functional theory) with 6-311++G(d,p) basis set. The enormous enhancement of the hyperpolarizability reveals that these classes of organic compounds show very large non-linear optical properties and hence in general may influence in finding and developing the potential non-linear optical materials. The frontier molecular orbital calculation clearly shows the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. Antibacterial and antifungal activity of the molecule also identified in order to prove the bioactivity of the molecule. The Possible interaction with in the molecule is identified by Molecular Hirshfeld analysis.

Polarizability and Hyperpolarizability, Harshifield, Molecular Docking, HOMO-LUMO

"MOLECUALR DOCKING, HARSHIEFIELD SURFACE AND REACTIVITY AND HYPERPOLARIZABILITY ANALYSIS OF 3-(2-BROMOACETYL)-2H-CHROMEN-2-ONE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 4, page no.211-225, April-2019, Available :http://www.jetir.org/papers/JETIR1904640.pdf

"MOLECUALR DOCKING, HARSHIEFIELD SURFACE AND REACTIVITY AND HYPERPOLARIZABILITY ANALYSIS OF 3-(2-BROMOACETYL)-2H-CHROMEN-2-ONE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 4, page no. pp211-225, April-2019, Available at : http://www.jetir.org/papers/JETIR1904640.pdf