Piperazinium bis (5-chlorosalicylate) – A new third order nonlinear optical single crystal

Abstract

A new organic single crystal viz, piperazinium bis(5-chlorosalicylate) (P5C) was grown by low temperature solution growth method and its physico-chemical properties were established. The unit cell parameters (a = 11.9306 Å, b = 8.7592 Å, c = 9.3103 Å, α = 90°, β= 100.95°, γ = 90°) were determined by single crystal X-ray diffraction data. The presence of various functional groups in the structure was elucidated by FTIR, Raman and proton NMR spectral studies. The P5C crystal exhibits the good optical tansmittance in the region of 400 to 1200 nm. From photoluminescence studies, the violet emission spectrum was observed under the excitation wavelength of 380 nm. The thermal behaviour of the P5C crystal was analyzed by TG-DSC analysis. The mechanical strength of the grown material classifies it as soft material. The results from Z-scan technique validate the NLO properties. Theoretical calculations like optimized geometry, HOMO-LUMO, mulliken population analysis, natural bond analysis were determined using Gaussian 09W with B3LYP method.