A comparative computational study of FKrCCH...Y, FCCKrH...Y, and FCCH...Y complexes (Y = BF, CO, N2, OH2, OH(CH3), O(CH3)2)
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Updated: May 23, 2026
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Sean A C McDowell1, Giselle S Volney
1Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Barbados. sacm@mail.com
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.
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