• p.chakkaravarthy
• S.Syed Shafi
• S.Muthu

The compound of 3-(phenyl)-1-(4-nitrophenyl) prop-2-ene-1-one (3P4NP) was synthesized and characterized by FT-IR, UV-Visible, 1HNMRand 13CNMR spectra. The optimized molecular geometry (bond length, bond angle), the complete vibrational frequency, the infrared intensities calculated by using density functional theory (DFT) B3LYP method with the help of 6-311++G(d,p) basis set. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule is calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. DFT calculation of molecular electrostatic potentials (MEP) was carried out at the B3LYP/6-311++G (d,p) level of theory. Mullikan population analysis on atomic charges is also calculated. In addition DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for 3P4NP and used to predict their relative stability and reactivity. The biological applications of 3P4NP have been screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. In addition, the Molecular docking was also performed for the different receptors.

FT-IR; NLO; NBO; Antimicrobial; Molecular docking

"Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Visible) NBO, NLO, antimicrobial and Molecular docking study of 3-(phenyl)-1-(4-nitrophenyl) prop-2-ene-1-one by DFT method", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 1, page no.298-341, January-2019, Available :http://www.jetir.org/papers/JETIR1901440.pdf

"Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Visible) NBO, NLO, antimicrobial and Molecular docking study of 3-(phenyl)-1-(4-nitrophenyl) prop-2-ene-1-one by DFT method", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 1, page no. pp298-341, January-2019, Available at : http://www.jetir.org/papers/JETIR1901440.pdf