Open AccessGas-phase stability of cluster ions SFm+ (SF6)n with m = 0–5 and n = 1–3
Author(s) -
Kenzo Hiraoka,
Aasa Shimizu,
Akihito Minamitsu,
Masayuki Nasu,
Susumu Fujimaki,
Shinichi Yamabe
Publication year - 1995
Publication title -
journal of the american society for mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.961
H-Index - 127
eISSN - 1879-1123
pISSN - 1044-0305
DOI - 10.1016/1044-0305(95)00583-8
Subject(s) - chemistry , pseudorotation , ion , mass spectrometry , molecule , cluster (spacecraft) , gas phase , bond length , analytical chemistry (journal) , mass spectrum , molecular geometry , crystallography , crystal structure , organic chemistry , chromatography , computer science , programming language
The gas-phase stabilities of cluster ions SF m (+) (SF6) n with m = 0-5 were determined by using a high pressure mass spectrometer. The bond energies of SF m (+) (SF6)1 were found to be less than 10 kcal/mol and to decrease with m = 0 → 5. There appear to be rather large gaps in the bond energies between n = 1 and 2 for the clusters SF m (+) (SF6) n with m = 0-4. The structures of SF 5 (+) , SF(+) (SF6)1 SF 3 (+) (SF6)1 and SF 5 (+) (SF6)1, were investigated by ab initio molecular orbital calculations. For SF 5 (+) , the D 3h geometry is found to be most stable and C 4v is a transition state of the Berry pseudorotation. For the ion-molecule complexes, the "on-top hat" models were found to be the most stable structures.