Synthesis, crystal structure, spectral, thermal, dielectric, z-scan analysis and computational studies of 8-hydroxyquinolinium trichloroacetate (8HQTC)

Abstract

An organic third-order nonlinear optical single crystal of 8-hydroxyquinolinium trichloroacetate (8HQTC) has been broughten about by proton transfer reaction established by slow evaporation method. Single crystal X-ray diffraction analysis profoundly revealed the crystal structure of 8HQTC in monoclinic system with the space group of C2/c. 8-hydroxyquinolinium (8HQ+) cations are linked to trichloroacetate (TCA- ) anions forming an ion pairs through these hydrogen atoms H6 of N1 and H5 of O1 in the form of N1__H6···O3 and O1__H5···O3 intermolecular hydrogen bonds in the unit cell that produce ring R4 2 (14) motif. The vibrational (FTIR and FTRaman)andopticaltransmittance(UV-Vis-NIR) spectral analysis were efficaciously carried out for 8HQTC crystal. TG-DTA analysis of grown material revealed the thermal stability upto 140 °C. The Frequency and temperature dependent dielectric constant and dielectric loss of the grown crystal was analysed. The nonlinear optical properties such as nonlinear refractive index (n2=8.36 x 10-12 m 2 /W) , nonlinear absorption coefficient (β=5.69 x 10-6 ) and third order susceptibility (χ(3) = 4.51 x 10-5 esu) values have been calculated for grown 8HQTC crystal using Z-scan measurements. The correlation between molecular structure of 8HQTC and its molecular perspectives has been accomplished by density functional theory (DFT) method.