Synthesis, quantum computational and vibrational spectroscopic investigation, HOMO–LUMO, and Fukui function on 2-(morpholino) ethyl ammonium picrate monohydrate single crystal

The 2-(morpholino) ethyl ammonium picrate monohydrate (2MPAPM) single crystal was grown using a slow evaporation. According to SXRD, the grown 2MPAPM is a triclinic system with a centrosymmetric P1¯ space group. The functional groups of grown (2MPAPM) single crystal were confirmed by FTIR spectroscopy analysis. The molecular modelling of 2-(morpholine) ethyl ammonium picrate monohydrate (2MPAPM), was using density functional theory (DFT) with Gaussian 09 programme package was used to perform computations at the level of B3LYP/6–311+ +G(d,p). Electronic spectra indicated that highest absorption was at 380 nm. The HOMO–LUMO energy gap is 3.81 eV. The MEP, dipole moment, molecular first-order hyperpolarizability, and NBO study were analysed inter- and intra-molecular interactions involving hydrogen bonds are observed between C–H…O, O–H…O, N–H…O, and O–H…N. Mulliken and natural population analyses were utilized to enhance the comprehension of charge distributions on diverse atoms, including N, H, and O. The NLO properties were assessed, encompassing the evaluation of dipole moment, linear polarizability, and second hyperpolarizability Additionally, Fukui functions were employed to evaluate the chemical's reactivity. Moreover, the interactions were verified using Hirshfeld surface analysis and 2D fingerprint plot evaluations.