Study on the Interaction Energy of Imidazolium and Pyrrolidinium-Based Dicyanamide Ionic Liquids: The Effect of Alkyl Chain Length
کد مقاله : 1241-PHYSCHEM20
زهرا عساکره، مرتضی زارع *، احسان شاکرزاده
هیئت علمی/دانشگاه شهید چمران
چکیده مقاله:
Understanding the relationship between the structures of ionic liquids and their properties is very important. In the present study, on the basis of quantum chemical calculations, the effect of the alkyl side chain length upon the cation-anion interaction energies of 1-alkyl-3-methylimidazolium dicyanoamide [Cnmim] [dca] (n=2, 4, 6 and 8) and 1-alkyl-1-methylpyrrolidinium dicyanoamide [Cnmpyrr] [dca] (n=2, 4, 6 and 8) ionic liquids were studied using the Gaussian-3 theory using reduced Møller-Plesset order (G3(MP2)). The calculated interaction energy was found to increase in magnitude with decreasing alkyl side chain length. Regardless of the cation type, second degree polynomial correlations have been found.
کلیدواژه ها:
Ionic Liquids; imidazolium; pyrrolidinium; Interaction Energy; G3(MP2).
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