Structures, thermochemistry, and dynamics of negative gas phase cluster ions studied by pulsed-ionization high pressure mass spectrometry and computational quantum chemistry techniques

Abstract

The interactions between halide ions and a variety of organic molecules have been investigated using pulsed-ionization high pressure mass spectrometry (PHPMS), and a variety of ab initio, density functional theory (DFT), and composite quantum chemistry methods. The organic substrates include alcohols, alkyl halides, trifluoromethyl halides, and fluorinated ether and acetones. The computations were performed to get more insight into the structures of the ion-molecule complexes and transition states, to model the experimental thermochemistry and IR characteristics of neutrals an ion-molecule complexes, and to obtain information on the potential energy surfaces for some reactions.