Molecular Geometry, Bond Length, Bond Angle, FT-IR, UV Visible, HOMO-LUMO of 1,3-diphenyl-3-(phenylamino) propan-1-one by Using Density Functional Theory

RAGAVI, R and RAJESH, P and VIGNESH, N and BASKARAN, M (2025) Molecular Geometry, Bond Length, Bond Angle, FT-IR, UV Visible, HOMO-LUMO of 1,3-diphenyl-3-(phenylamino) propan-1-one by Using Density Functional Theory. World Journal of Advanced Research and Reviews, 26 (3). pp. 826-837. ISSN 2581-9615

The quantum chemical calculations of organic compound 1,3-diphenyl-3-(phenylamino) propan-1-one has been performed by density functional theory (DFT) using the B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. The global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The computational studies, via optimization of molecular geometry, stimulated vibrational frequency, UV-Vis absorbance, different partial atomic charges, surface analyses, bond Length (Å), bond angle, FT-IR, UV Visible, HOMO-LUMO, FMO analyses, were also carried out using B3LYP/6-31G(d,p) basic set. The computational attempts of the target molecule were made with deep insights toward their future scope comprising chemical reactivity, biological property, and optical device applications.