Volume 18, No. 6, 2021
Impact Of Charge Interaction, H-Bonding Elucidations By Structural And Biological Activity Of Diammonium Hydrogen Orthophosphate
G.Bagavathi Sankar , D.Usha
Abstract
The structure-activity of diammonium hydrogen orthophosphate optimized using the density functional theory method using B3PW91/6-31++G (d, p) set. Hydrogen bonding interactions confirmed by Natural Bonding orbitals (NBO) Analysis. The frontier molecular orbital analysis provided a electron transport in the molecule. The most reactive site of the molecules was predicted by the molecular electrostatic potential map and also natural charge analysis. Vibrational spectral assignments predicted the aid of Normal Coordinate Analysis. Antimicrobial activity performed for biological activity screening of the molecules along with drug likness confirmed its antibacterial activity.
Pages: 705-722
Keywords: Antibacterial; drug likeness; FT IR; Raman; ELF; LOL.