Synthesis, structural, spectroscopic, mechanical, linear and nonlinear optical studies on 4-dimethylaminopyridinium p-toluenesulfonate: A comparative theoretical and experimental investigation

Abstract

Single crystal of 4-(Dimethylamino)pyridinium p-toluenesulfonate (4DMPT) has been successfully grown by solution growth method and its structural characterization has carried out by X-ray diffraction methods. Single crystal XRD study shows that the grown crystal crystallized in the monoclinic system with unit cell dimensions a = 8.986 (6) A˚, b = 17.591 (5) A˚, c = 9.784 (8) A˚, β = 112.296˚(3), V = 1448.18 (17) A3 and Z = 4. The quantum chemical calculations have been carried out at HF and DFT (B3LYP/ CAMB3LYP/ M06–2X) with 6–311++G(d,p) levels to reach the optimized geometry, charge distributions and HOMO-LUMO nature. A good correlation is shown between computed and experimental structural parameters such as bond lengths and bond angles. The load dependent hardness values of the crystal have been analyzed. The optical spectrum revealed the ultra violet cut-off wavelength at 284 nm. The third order nonlinear optical responses have been studied by Z-Scan technique. The calculated value of third order non-linear refractive index (n2), third order non-linear absorption coefficient (β) and third order non-linear optical susceptibility (χ(3)) is 8.18 ×10−8cm2/W, 0.20 ×10−4cm/W and 12.88×10−6 esu, respectively.