Theoretical investigation of geometricelectronic and spectroscopic properties of N-methylmorfolin betain phosphate molecules

Keywords: N-methylmorpholine betaine phosphate, HSEH1PBE, B3LYP, Electronegativity, NLO, NBO, polarity. In this thesis, the basic structure of the molecular structure of the N-methylmorpholine betaine phosphate molecule, geometric structures, electronic and spectroscopic properties are discussed with theoretical methods. The base level geometries for this molecule were obtained by applying a 6-311 ++ G (d, p) base set using HSEH1PBE and B3LYP methods. X-ray diffraction method has been compared with the experimental results and the results in the literature. As a result of the calculations, the orbital energies of the molecules were examined and the results of electronegativity, molecular hardness and softness parameters were recorded. NLO and NBO analyzes with thermodynamic properties were performed. Polarityability and dipole moments were calculated and compared with the data that had been previously recorded in the literature.