A comparative study based on molecular structure, spectroscopic, electronic, thermodynamic and NBO analysis of some nitrogen-containing monomers

This paper describes the theoretical comparison of the reactivity as comonomers of some nitrogen-containing monomers. Theoretical calculations of monomers commonly used as comonomer in preparation of micro- or nano-gels were carried out by using CAM-B3LYP/6-31+G and B3LYP/6-311G+ (d,p) basis sets of density functional theory. The vibrational frequencies and chemical shifts were calculated by both methods and compared with each other. VEDA 4 program was used for detailed frequency analysis. HOMO and LUMO analysis, electronic properties and NBO analysis are also determined using the same methods and compared. NBO analysis confirms the delocalization of electron density within the monomers. In addition, molecular electrostatic potential maps were generated for each monomer to identify reactive regions. Finally, thermodynamic functions and Mulliken atomic charges were calculated, and the results calculated by both methods matched well.