Ion-molecule reactions within molecular clusters

Ion/molecule reactions of 2-chloro- and 2-bromopropene radical cations with methanol and ethanol—FT-ICR spectrometry and DFT calculations

“…The elimination of HX from halogenoalkene radical cations during the substitution by nucleophiles has not been observed before using FT-ICR spectrometry, although this reaction pathway is clearly more exothermic than loss of X. However, substitution and loss of HX has been observed as an intra-cluster reaction initiated by selective photoionization of mixed clusters of halogenoalkenes and methanol or ammonia [17]. Further, elimination of HCl has been observed during the substitution reactions of substituted chlorobenzene radical cations and chloronaphthalene radical cations if the direct loss of Cl becomes very slow [8,18].…”

Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

“…Braga and Gregioni [13] have discussed the nature of cluster growth in complexes of Ru, Os, Ir, and other metals. In an issue [14] devoted to ionmolecule reactions, Parent and Anderson [15] have reviewed the chemistry of metal and semimetal cluster ions, Brutschy [16] has written on reactions with molecular clusters, and Illenberger [17] has dealt with electron attachment reactions in molecular clusters. Spectroscopic methods are essential to discovering the properties of clusters, and we discuss some specific work in more detail below.…”

A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 –( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation

“…On the other hand, extensive molecular dynamics (MD) simulations can be performed only when a reliable formulation of the whole potential energy surface (PES) is available. The use of properly tested analytical functions is therefore crucial to describe the intermolecular interaction and the associated forcefield in the full space of configurations of various molecular systems and then to characterize their properties in different phases [32][33][34].…”