LAUSR

Abstract For the first time the molecular structure, vibrational, optical and nonlinear optical properties of the l -prolinium trichloroacetate (LPTCA) have been determined by B3LYP/6-31++G** level of theory and the obtained properties are well correlated with the experimental report. The factor group investigation was also made and discussed. In the continuation of theoretical studies the TD-DFT approach is applied to study the various key properties. The calculated absorption wavelength value is found at λ exc  = 174 nm (7 eV). The dipole moment and first order hyperpolarizability were also calculated and found to be comparable with urea. Further, global chemical reactivity descriptors (GCRD), frontier molecular orbitals and molecular electrostatic potential (MEP) are discussed. All the properties suggest that the present material may be a good contender for optoelectronic devices.