A comprehensive study on molecular geometry, optical, HOMO-LUMO, and nonlinear properties of 1,3-diphenyl-2-propen-1-ones chalcone and its derivatives for optoelectronic applications: A computational approach

Herein we are investigating the key functions of 1,3-diphenyl-2-propen-1-ones chalcone and designed its several derivatives by replacing the functional groups. Molecular geometry provides a deep insight on effect of functional groups on various physical properties. Time dependent DFT study was carried out on all chalcone and its derivatives. TDDFT results shows that all molecules possess absorption bands in the range of 200 and in between 355-400 nm corresponding to transitions π–π* and n - π* in UV one-to-one. HOMO and HOMO-1 are localized on a single peripheral aromatic ring while π* anti-bonding LUMO and LUMO + 1 orbitals spread on whole structure. HOMO–LUMO energy gap of 1,3-Diphenyl-2-propen-1-one with chemical hardness of 2.06 eV has been observed as 4.12 eV by using B3LYP/6-31++G** method. This shows the good kinetic stability for this compound. The other properties such as moment of dipole, polarizability/hyperpolarizability has also been determined. The first polarizability of all molecules exhibits several times larger value compared to urea - a standard molecule. The large values of polarizabilities make the current molecules favorable for nonlinear applications.