DFT study of bis-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepiniumethyl disulfate [DBU]2[EDS]

Ionic liquids (ILs) are a class of organic salts, kind of new materials with unique physicochemical properties, therefore they have become increasingly attractive as green solvents for industrial applications and have considered attention of researchers.1 Therefore, in this work, the molecular structures and vibrational spectra of bis-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepiniumethyl disulfate [DBU]2[EDS] 2 were calculated. Since the B3LYP functional yields a good description of harmonic vibrational wavenumbers for the small and medium sized molecules1, we choose this method with 6-311G(d,p) basis set for investigation of the structural, electronically and spectroscopic of the studied IL. Figure 1, displayed that the structure of [DBU]2[EDS]. The computed geometry of this IL was verified to be minima by harmonic vibrational frequency calculations (no imaginary frequencies). As a result of MO orbitals, EHOMO, ELUMO and Egap for [DBU]2[EDS] are -6.227, -1.034 and 5.192 eV, respectively. Additionally, total dipole moment of this compound is 38.211 Debye.

کلیدواژه ها:

Ionic liquid ، DFT study ، Spectroscopic properties