Structural, Vibrational and Electro-Optical Properties on Perchlorate Salt of 4-Methoxyaniline Studied through Experimental and Theoretical Methods

Single crystals of hydrogen bonded 4-methoxyanilinium perchlorate (4MAPC) have been grown and the corresponding structure has been confirmed by Single crystal XRD analysis. The charge transfer on the nitrogen site of 4-methoxyaniline has been confirmed from elongated carbon and nitrogen bond distances. The Quantum chemical calculations of 4-methoxyanilinium perchlorate have been studied at HF and DFT methods with 6-311++G(d,p) level of theory to get the optimized geometry, FT-IR/FT-Raman spectra, charge distributions and the microscopic NLO efficiency of the title compound. The HOMO-LUMO analysis indicates that the electron delocalization and the energy gap between the HOMO-LUMO of the 4MAPC indicates the charge transfer within the molecule. The energy gap values between the molecular orbitals are 4.7358 eV (DFT)/6.8044(HF) eV, which makes the compound more reactive. The Population analysis has been studied and discussed. The Hirshfeld surface analysis suggests that the most significant contribution to the crystal packing is by O…H contacts (29%). The microscopic NLO parameters of 4MAPC have been calculated and the relative second order hyperpolarizability (γ) of the compound has found to be 47 times greater than that of standard Urea. .