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. Author manuscript; available in PMC: 2008 Oct 28.
Published in final edited form as: J Am Chem Soc. 2008 Aug 14;130(36):12021–12030. doi: 10.1021/ja802268p

Table 5.

Binding Energies (kcal mol−1) for 2’ba + CO → 2’CO Computed at RI-BP86/def-TZVP Level of Theory.

Reaction ΔE
2’ba + CO → axial-PMe3/μ-CO 23.4
2’ba + CO → axial-PMe3/μ-NO 4.3
2’ba + CO → equatorial-cis-PMe3/μ-CO −0.3
2’ba + CO → equatorial-cis-PMe3/μ-NO −9.4
2’ba + CO → equatorial-trans-PMe3/μ-CO −1.6
2’ba + CO → equatorial-trans-PMe3/μ-NO −12.2