Synthesis, single crystal growth, characterization and comparison of two new enone shifted chalcones and their NLO behaviour

Chalcone based materials are widely used in many industrial applications. The two new similar chalcone based single crystals, namely (E)-3-(4-(benzyloxy)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (Crystal A) and (E)-1-(4-(benzyloxy) phenyl)-3-(4-hydroxyphenyl) prop-2-en-1-one (Crystal B) were synthesized and grown as single crystals by slow evaporation solution growth technique in acetone. The structures of the grown crystals were solved and refined by single crystal XRD and this demonstrates that crystal A shows an orthorhombic system with a space group of Pca2(1) and crystal B crystallizes in a monoclinic system with a space group of C2/c. The morphology of the crystals A and B was predicted using WINXMORPH. The hyperpolarizability studies were carried out for the chalcone single crystals using density functional theory (DFT) - triply parameter hybrid model DFT/B3LYP using GAUSSIAN 03. The calculated first order hyperpolarizability was found as 0.1314 x 10(-30) e.s.u. for crystal A and 0.188 x 10(-30) e.s.u. for crystal B. The second harmonic generation was studied by Kurtz-Perry test. The comparison statement of the enone shifted material properties enumerates interesting results in all the studies.