Investigation on structural, theoretical, optical, vibrational, morphological, crystalline nature and nonlinear optical properties of propanone 2,4-dinitrophenyl hydrazone (PDNPH)

Abstract

A dynamic third order nonlinear optical material “Propanone-2,4-dinitrophenyl hydrazone” (PDNPH) for optoelectronic appliances was harmonized at room temperature and single crystals were fully-fledged by Low Temperature solution Growth Technique. The structural framework of the fully fledged crystal specimen was analyzed by Single crystal X-ray Diffraction (SXRD) analysis. The fully fledged organic Propanone-2,4-dinitrophenyl hydrazone (PDNPH) single crystal was crystallized in Triclinic P-1 space group. Powder X-Ray Diffraction (PXRD) was implemented to reveal the crystalline phase of the material. The FTIR spectroscopy reveals the presence of molecular footprint present in the crystalline sample. The optical transmittance in the whole visible region was examined within the range of 200–800 nm. The morphology of PDNPH crystal was analyzed by using Scanning Electron Microscope. The elemental quantification for the grown PDNPH crystal was obtained by energy dispersive X-ray (EDX) spectroscopy. The self-defocusing of the crystal specimen was scrutinized by Z-scan technique. The non-linear refractive index, non-linear absorption coefficient and third order non-linear susceptibility for different planes of the PDNPH crystals were also attained. Quantum Chemical calculations were performed by using Gaussian 09 Suite and the theoretical values are reported. HRXRD reveals better crystalline nature of the grown specimen. The calculated HOMO and LUMO energies designate that charge transfer occurs within the molecule.