نوع مقاله : مقاله پژوهشی
موضوعات
عنوان مقاله English
نویسندگان English
In this article, due to the importance and application of ionic liquids, structural and electronic properties of ionic liquids based on DBU ( 1, 8-diazabicyclo [5.4.0] undec-7-ene) were investigated using Density Functional Theory (DFT). This investigation was carried out in two sections, which are referred to, respectively. 1) Theoretical study of Bis-2,3,4,6,7,8,9,10 Octahydropyrimido[1,2-a] azepiniumethyl Disulfate dicatonic ionic liquid. 2) Investigation of the effect of carbon chain length on the properties of dicationic ionic liquids (DIL). In all of computations, ILs structures were optimized by density functional theory method. The B3LYP functional was applied in the calculations, and the 6-311G (d, p), basis set was used. The results showed that the IR spectra of this ionic liquid was in good agreement with the experimental spectra. The calculated data’s indicated that by increasing the length of the carbon chain from 2 to 4 carbons, the bond length and dipole moment increase and, the gap energy values of HOMO and LUMO orbitals decrease with increasing the length of the carbon chain up to 8 carbons.
کلیدواژهها English
