title: A comparative computational study of FKrCCH...Y, FCCKrH...Y, and FCCH...Y complexes (Y = BF, CO, N2, OH2, OH(CH3), O(CH3)2).
abstract: The structural and spectroscopic changes in complexes of FCCKrH...Y and FKrCCH...Y (Y = BF, CO, N(2), OH(2), OH(CH(3)), O(CH(3))(2)) were computed at the MP2∕6-31++G(d,p) level of theory and compared with the corresponding properties for FCCH...Y. The computed bond length changes and frequency shifts on complexation were rationalized by comparing with a perturbation model, which gives quantitative agreement with the standard ab initio results. A recently proposed model also gives a reasonable qualitative account of the observed trends in these complexes.
authors.affiliation: Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Barbados. sacm@mail.com
authors.forename: Sean A C
authors.initials: SA
authors.lastname: McDowell
authors.forename: Giselle S
authors.initials: GS
authors.lastname: Volney