A comparative computational study of FKrCCH ... Y, FCCKrH ... Y, and FCCH ... Y complexes (Y = BF, CO, N2, OH2, OH(CH3), O(CH3)2)

The structural and spectroscopic changes in complexes of FCCKrH... Y and FKrCCH... Y (Y = BF, CO, N-2, OH2, OH(CH3), O(CH3)(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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3696966]