Quantum chemical studies of cinnamic acid with anilines for electroptical activity

The present day scientific scenario enhances the utilization of computational techniques to lighten the spectroscopic properties of molecules with intermolecular bonding. Experimental studies with FTIR and FT Raman were performed for inter molecular bonding with respective vibration modes in assigned regions. Computational B3LYP functional and MP2 method were employed for optimized structures visualized with molecular editor for cinnamic acid and its complexes (with family of anilines) for spectroscopic properties. A comparative study of the theoretical and experimental results was performed for fundamental modes. Spectroscopic studies related to their electronic structure and optical properties were attributed with excitation energy, absorption wavelength, dipole moment, frontier molecular orbitals, electrophilicity index for polarizability and first order hyperpolarizability. An analysis of molecular electrostatic potential and HOMO-LUMO contours reveal the electron distribution of cinnamic acid with family of anilines has influenced in enhanced electrooptical activity.