Ionic, charge transfer interactions, reactivity of the NLO molecule morpholinium perchlorate comparison with morpholinium derivatives using DFT method

Abstract

In the present study, the compound morpholinium perchlorate (MP) was explored using spectroscopic methods and quantum chemical computations. A TD-DFT method was employed to study the charge transfer ionic interaction strategy to identify the electronic transition exhibited in the UV–visible spectrum, and vibrational analysis of FT-IR and FT-Raman was also measured experimentally. Natural population analysis and molecular electrostatic potential (MEP) surface analysis of the molecule were performed to predict the molecule's reactive site. Natural bond orbital analysis (NBO) and natural charge analysis were used to study the charge transfer interaction. The nature of inter and intramolecular hydrogen bonds are analyzed by using reduced density gradient (RDG), density overlap region indicator (DORI) analysis, and Hirshfeld surface analysis. Electron localization function (ELF) and analysis provide new insight into the chemical bonding of MP. The NLO activity of the studied compound was highlighted by computing the first and second order hyperpolarizability. In the current investigation, the effects of MP and a few morpholinium derivatives were contrasted in terms of molecular geometry, vibrational assessment, HOMO-LUMO energy gap, and NLO effects. According to the results, the MP can be effectively used as an optical limiter in optoelectronics.