Performance of density functional theory for calculating the electronic, static, and dynamic nonlinear optical properties of asymmetric (3E,5E)-3,5-dibenzylidene-piperidin-4-one derivatives

The electronic charge delocalization in organic compounds with a donorâ��acceptor system allows them to exhibit excellent nonlinear optical characteristics. From the perspective of conjugation, mono-carbonyl curcuminoids also have a fascinating skeleton. Interesting chemical structures of the (3E,5E)-3,5-dibenzylidene-piperidin-4-one derivatives motivate us to perform density functional theory-based studies. In investigating the derivates, geometric parameters, highest occupied molecular orbital (HOMO)â��lowest unoccupied molecular orbital (LUMO) energies, and nonlinear optical (NLO) parameters calculations were performed using B3LYP/6-311++G(d,p) level of theory. Root mean square error (RMSE) calculations revealed excellent agreement between calculated and experimental parameters. The molecular stability of chalcone derivatives was investigated using molecular electrostatic potential analyses, which were also used to gain information regarding atomic charges. Calculated HOMOâ��LUMO energies showed that charge transfer interactions occur within the molecules. The HOMO and LUMO energies were used to compute hardness, softness, ionization potential, and electrophilicity. The λmax values of the investigated compounds are greater than that of the reference compound. Among all other derivatives, B4 has the highest amplitude of static linear polarizability (α tot) and first total hyperpolarizability (β tot) values at 101.15 and 554.11 Ã� 10â��30 esu, respectively. Compelling NLO findings reveal that bis-chalcones-based derivatives could substantially contribute to NLO technology.