Growth of diethyl 3,3′-[(2,4-dichlorophenyl) methylidene]bis(1H-indole-2-carboxylate)-(D32DMBC) organic NLO single crystal and its optical, thermal, mechanical, dielectric and computational studies

Abstract

Diethyl 3,3′-[(2,4-dichlorophenyl) methylidene]bis(1H-indole-2-carboxylate)-(D32DMBC) crystals are grown by slow evaporation method; the good optical quality colorless single-crystalline materials of the title compound were acquired with 93% yield. The crystals are subjected to XRD, NLO-SHG, UV–Vis, FTIR, thermal, dielectric and also the computational studies, respectively. The XRD study confirms the monoclinic nature of the specimen, the FTIR spectrum gives the functional groups in the D32BMBC crystals and the cut-off wavelength as observed from the absorption spectrum is 340 nm; the bandgap is found to be 3.65 eV for D32DMBC from the Tauc’s plot and also is 1.15 times of SHG effectiveness than that of KDP. The D32DMBC crystal can retain quality up to 145 °C and can be designed for NLO applications. The very high value of ε_r of D32BMBC at lower frequencies is due to the space charge polarization and also computational representation of the sample is studied and reported.