Stationary states of systems with intermolecular interactions dominated by electrostatics: Structure of trimethylammonium and tetramethylammonium chlorides and bromides in the gas phase, monomers and dimers

This work reports the theoretical study carried out with M06-2x functional and aug-cc-pVTZ basis set of four ammonium two phosphonium salts, Me3NH+Cl–, Me3NH+Br–, Me4N+Cl–, Me4N+Br–, Me4P+Cl– Me4P+Br–. The structure monomeric dimeric complexes (between 1 5 conformations each) has been analyzed in what concern geometries, energies NH+ stretching frequencies. geometries were successfully compared X-ray structures found CSD.