Experimental and theoretical approach of organic 4,4′-dimethylbenzophenone (DMBP) single crystal for NLO application

Abstract

Bulk size, good quality and optically transparent 4,4′-dimethylbenzophenone single crystal was grown by Bridgman-Stockbarger method. Crystal structure and lattice parameters of the DMBP crystal were confirmed by single crystal X-ray diffraction analysis. The presence of various functional groups was identified by Fourier transform infrared spectroscopy. The optical transmittance of the grown crystal was analysed by using UV–visible NIR spectrum. Thermal stability, melting and decomposition point of DMBP single crystal were carried out through thermogravimetric/differential thermal analysis. The photoluminescence spectrum indicates that the maximum intensity peak is observed at 449 nm. The laser damage threshold of DMBP crystal was found to be 3.12 GW/cm2. The optimized molecular structure and first–order hyperpolarizability are calculated by density functional theory. The molecular electrostatic potential was evaluated and natural bond orbital analysis of DMBP molecule was performed. The intermolecular interactions of crystal bonding system were elucidated from Hirshfeld surface plot analysis.