Cation-anion interaction effect on the nonlinear optical behavior of pyridinium-based ionic liquids.

Influence of the cation-anion interaction (expressed as internal hydrogen bonds) on the nonlinear optical properties (dipole moment, polarizability, anisotropy of polarizability and first-order hyperpolarizability) for the ionic liquids pyridinium hydrogen sulfate (PHS) and pyridinium bis(dihydrogen phosphate) (P2HP) was investigated in this paper. It was achieved analyzing vibrational modes (FT-IR) and electronic transitions (UV-vis) in PHS and P2HP. Molecular geometry of the title compounds was optimized by means of density functional theory calculations at B3LYP/6-311++G(2d,2p) level.

A combined DFT and FT-IR study on the surface interactions in alumina supported ionic liquid [H-Pyr][HSO].

The surface interactions in [H-Pyr][HSO]/γ-AlO system (prepared by wetness impregnation method) are investigated theoretically and experimentally. For that purpose, atoms in molecules theory, natural bond orbital and natural charge population analyses in a combination with a vibrational spectroscopy (FT-IR) are used. It is established that a bond formation between the hydrogen sulfate anion and the alumina influences the IL-support interaction in a great extent.

Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate.

The molecular structure, vibrational frequencies of the fundamental modes and electronic transitions of the ionic liquid pyridinium nitrate ([H-Pyr][NO]) have been determined by means of density functional theory (DFT) at B3LYP/6-311++G (2d,2p) level. The chemical bonds nature and the intermolecular interactions in the title compound were investigated using the Quantum theory of atoms in molecules and Hirshfeld surface analysis. Natural bond orbital analysis has been performed in order to elucidate the hybridization and delocalization of electron density within the ion pair [H-Pyr][NO].