The strongest CO binding and the highest C-O stretching frequency.

@article{Saha2017TheSC,
  title={The strongest CO binding and the highest C-O stretching frequency.},
  author={R. Saha and S. Pan and G. Frenking and P. K. Chattaraj and G. Merino},
  journal={Physical chemistry chemical physics : PCCP},
  year={2017},
  volume={19 3},
  pages={
          2286-2293
        }
}
  • R. Saha, S. Pan, +2 authors G. Merino
  • Published 2017
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
A coupled-cluster study is performed on CO bound BeY complexes (Y = O, CO3, SO4, NH, NCN, and NBO) to understand the effect of attached ligands (Y) on the CO binding ability and C-O stretching frequency (νCO). Herein, we report that BeNCN has the highest CO binding ability (via both C- and O-side binding) among the studied neutral Be-based clusters, whereas OCBeSO4 has the highest νCO among the neutral carbonyls. The nature and extent of shift in νCO compared to free CO are explained in terms… Expand
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