Investigation of Stability of Some Ionic Liquids as Green Solvents and Safe Materials
Publish place: The first national conference on new techniques in laboratory equipment and materials of Iran's oil industry
Publish Year: 1394
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
IRANLABCO01_004
تاریخ نمایه سازی: 8 آذر 1394
Abstract:
Stability of ionic liquids Ethylammonium nitrate (EAN), 1-Ethyl-3-methylimidazolium chloride (EMIC), 1-Butyl-3-methylimidazolium hexafluorophosphate (BMIHP), and 1-Ethyl-3-methylimidazolium dicyanamide (EMIDC) was studied using computational quantum chemistry methods. The order of stability of the above mentioned ionic liquids is EAN EMIDC EMIC BMIHP. Arrangement of atoms in molecule BMIHP which makes ring critical points (RCPs) and cage critical points (CCPs) in the molecular graphs of it, leads to more stable geometry for this ionic liquid in comparison with other ionic liquids. Also, some of atomic charges in cationic part of BMIHP is 0.87 e which is higher than those for other ionic liquids. As a result, high stability of ionic liquids, which arises from values of total atomic charges in cationic and anionic parts of these new materials together with magnitude of electron charge density values at RCPs make them safe solvents for many applications such as synthesis of new drugs.
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P Karimi
Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۵۳۸-۹۸۶۱۵, Zabol, Iran
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