Intermolecular Forces inImidazolium-b ased Ionic liquids: QTAIM a nd NB O Analy sis

Ionic liquids (ILs) have beco me a hot res earch area with a wide range of appl ications in r ecent years [۱], due to their potential uses as green solve nts and pos siblereplace ments for normal volatil e organic s olvents. In order to desig n ionic liquids, it is necessary to make a link between thefundamental properties of the system such as electronic structure and inte r-molecular force andsp ecific macro molecularpro perties [۲].In room-temp erature ILs there is a co mplex interplay of forces, including coulombic,di pole–dipole, dipole–induced dipole, d ispersion and hydrogenb onds, which has yet to be unraveled.In this work, to interplay the nature o f bondsthe QTAIM and NBO analysis has been p erformed as useful reference point fo r an analysi s of the char ge distribution and charge transfer in ۱-butyl-۳-m ethylimidazolium bromide [Bmim]+[Br]- and i odide [Bmi m]+[I]-B۳LYP optimized structures.

کلیدواژه ها:

ILs ، Intermolecular forces ، [Bmim]+[I]- ، [Bmim]+[ Br]- ، QTAIM ، NBO