: Theoretical investigation using DFT for predicting the factors affecting the melting point of series of alkylammonium formates ionic liquids
: Rabah Ali Khalil
: Volume 2 (2015)
: The synthesis of new salts of ionic liquids (ILs) is still within the term of trial and error in spite of their pronounced importance in many essential aspects. Consequently, quantum mechanical calculations based on density functional theory (DFT) have been performed for understanding the factors affecting the melting point (Tm) of series of nine alkylammonium formates ILs. It has been found that the molecular charge distribution of ILs plays a major role in determining the Tm of these ILs. A model of one-descriptor representing the charge including two correction terms with sufficient statistical parameters (correlation coefficient and standard deviation equal to 0.967 and 13.6oC respectively) has been introduced. It has been found that the computational method of natural population analysis (NPA) is the more appropriate for molecular charge estimation as not needing big basis set in contrast to that of Mulliken method.