Search

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 − 8 c m 2 / W , 0.20 × 10 − 4 cm / W and 12.88 × 10 − 6 esu, respectively.

In this paper, investigations on the crystal structure, vibrational, physical properties on charge transfer single crystals of 4-dimethylaminopyridinium bromide. Its structural parameters, vibrational, mechanical and optical properties have been studied by SCXRD, FT-IR, FT-Raman, Vickers microhardness test and Ultraviolet–Visible spectral analysis. The computational investigations were carried out to determine the molecular geometries, vibrational modes, HOMO-LUMO analysis, population analysis, MEP, thermodynamics and macroscopic NLO response of the compound. The theoretical and experimental molecular geometrical parameters and vibrational assignments have been in good agreement. Mulliken charge distribution of the present compound was studied systematically. The chemical hardness, electro-negativity and chemical potential of the molecule have been computed by HOMO - LUMO plot. FMO analysis indicates the electron delocalization on the title compound and also its low value of energy gap indicates electron transfer. NLO parameters were calculated by HF and DFT methods. The calculated hyperpolarizability values showed that the compound is a good candidate for NLO applications.