شماره ركورد كنفرانس
4865
عنوان مقاله
A Quantum Study on the Fe-Containing Ionic Liquids
پديدآورندگان
Daneshvara A a.daneshvar88@yahoo.com University of Isfahan, Isfahan , Hajiyana S sogolhajiyan@gmail.com University of Isfahan, Isfahan , Moosavia M kkakoo45@gmail.com University of Isfahan, Isfahan
تعداد صفحه
2
كليدواژه
AIM , Quantum mechanics , Laplacian of electron density , Ionic liquid , intermolecular interaction.
سال انتشار
1398
عنوان كنفرانس
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك
انگليسي
چكيده فارسي
The aim of this study is obtaining the better understanding of the intermolecular interaction and the bond characterization in imidazolium- and cholinium-based Fe-containing ionic liquids namely [hmim][FeCl4] and [Chol][FeCl4]. In this regards, the atom in molecule (AIM) analysis has been performed for each studied ILs. The results showed that the anion-cation interactions of [Chol][FeCl4] is stronger than [hmim][FeCl4] . Also, the strongest interactions in each IL is related to Fe-imidazolium ring and Cl-H(hydroxyl) in imidazolium and cholinium-based ILs, respectively. The laplacian electron density shows that in contrast of [hmim][FeCl4], the [Chol][FeCl4] has two different type of interactions.
كشور
ايران
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