The proton transfer and hydrogen bonding complexes of (2-hydroxyethyl)amines with acids: A theoretical study

Integration of acetic acid catalysis with one-pot protic ionic liquid configuration to achieve high-efficient biorefinery of poplar biomass

“…[64][65][66] The B3LYP functional and Grimme's dispersion has been applied successfully and extensively used to study the structure and intermolecular interactions in the protic ionic liquids. 49,52,65,67,68 The cartesian coordinates of all the optimized structures along with their energy values were provided in the ESI. † COSMO-RS calculations.…”

Ab Initio Investigation of the Interionic Interactions in Triethylammonium-Based Protic Ionic Liquids: The Role of Anions in the Formation of Ion Pair and Hydrogen Bonded Structure

“…The geometry of each species were optimized using density functional theory based Becke’s three parameter Lee–Yang–Parr exchange and correlation functional (B3LYP) method , employing the 6-31++G­(d,p) basis set. The B3LYP functional is often the method used for estimating the structural parameters and interionic interaction strengths in the ionic systems because of its higher accuracy and less computational workload. ,,,− Addition, an empirical dispersion correction to hybrid functional (B3LYP-GD3) was incorporated due to presence of noncovalent interactions in the investigated compounds. To obtain the structures of the ion pairs, we started from the optimized geometry of the individual molecules of triethylamine and acid.…”

A novel proton transfer compound (a new molybdate salt) and its X-ray structure

“…The different aspects of proton transfer systems have been studied by chemists in the recent years [1][2][3][4][5]. An interesting report in this area was investigation of the mechanism of proton transfer from intra-molecularly hydrogen-bonded acids and differences between nitrogen-tooxygen and nitrogen-to-nitrogen proton transfer [6,7].…”