Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one

Abstract

(2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized using Claisen-Schmidt condensation techniques. The target molecule was simulated with the transient coordinate analysis embedded in the quantum mechanical methods and reaction graph was plotted. The most attractive site where the reaction takes has been identified. The molecule was optimized to the minimum state. The deviations of bond length, bond angle in comparison with the XRD data were discussed. And wavenumbers of the molecule were analysed and corresponding vibrational modes were assigned. The charge of the global molecule and local atoms were discussed with Mulliken and Natural charges and Fukui functions, respectively.The chemical shift of the 13C and proton were analysed in NMR supported by GIAO method embedded in the Gaussian 09W software. The UV analysis were made with the experimental and λmax was identified. Various reactive nature of the compounds was discussed with the reactive help calculations of the reactive descriptors. HOMA studies confirmed the aromaticity, cyclicity, degrees of cycle unsaturation and cycle condensation in poly cyclic systems. The molecule was also analysed its stability and disintegration with respect the temperature applying TG/DSC analysis. The molecule was docked with three cancer protein–Breast (Protein id 3HB5), prostate (Protein : 6XXO) and lung cancer (protein: 6CDX).