Computation of Heats of Formation for Imidazolium-Based Ionic Liquids Using G3(MP2) Compound Model Chemistry
کد مقاله : 1240-PHYSCHEM20
زهرا عساکره، مرتضی زارع *، احسان شاکرزاده
هیئت علمی/دانشگاه شهید چمران
چکیده مقاله:
Theoretical studies of the thermodynamic properties of the ionic liquids (ILs) have attracted extensive attention in recent times as a result of the possibility of prediction. In the present work, atomization approach is used to calculate the heat of formation (Δ𝑓𝐻𝑜) of 1-alkyl-3-methylimidazolium dicyanamide [Cnmim][dca] (n=2, 4, and 6) with G3(MP2) compound model chemistry. A good agreement with the experimental result has been observed. The predicted heat of formation was found to decrease in magnitude with increasing alkyl side chain length. Linear correlation was found to exist in calculated heat of formation with alkyl side chain of the imidazolium ring.
کلیدواژه ها:
Ionic Liquids; Imidazolium; Heat of Formation; thermochemistry;G3(MP2)
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است