DFT CALCULATIONS IN MONOMERIC AND DIMERIC FORMS OF N-BENZYLMALEIMIDE (NBM) COMBINED WITH VIBRATIONAL SPECTROSCOPIC PARAMETERS

The structural, vibrational and theoretical analyses of N-benzylmaleimide (NBM) having chemical biological significances have been made. four possible conformers their sixty-six dimeric forms linked by the intermolecular C=O···H hydrogen bonding were investigated for stability. conformational structures NBM in gas phase population distributions conformations dimers obtained using Boltzmann distribution. experimental IR Raman spectra solid recorded, bands compared with wavenumber values monomer dimer assignments. new scale factors (0.9617 B3LYP/6-31G(d) 0.9531 M06-2X/6-31G(d)) can be used more accurately vibration calculations all maleimide derivatives. Molecular Electrostatic Potential (MEP) map showed that negative positive regions changed from monomeric to form changes, while HOMO-LUMO shapes did not generally change forms. nucleophilic electrophilic Fukui functions dual descriptors shows benzyl groups are regions, respectively, additionally descriptor decrease upon dimerization.