Abstract
The geometric and electronic structures, energetics and spectroscopy of different complexes formed between cytosine and a molecule of [Cnmim]Br (n = 2,4,6,8,10) are investigated in detail using the M06-2X and ωB97XD methods with 6-311++G(2d, p) basis set. A great number of stable C-[C2mim]Br and C-[C4mim]Br complexes were obtained, these structures are classified as three types: approximately coplanar, parallel and perpendicular. The BSSE-corrected binding energies of the most stable structures (Cn1) at the M06-2X method are −108.3 to −97.3 kJ·mol−1, which higher than the results of ɷB97XD. The aqueous solvation environment has an extremely weaken impact on the cytosine interaction with imidazolium bromide ionic liquid.
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