. 2017 Feb 14;3(3):217–223. doi: 10.1021/acscentsci.7b00014

Table 2. Calculated pK_a Values and BDEs of Selected Species^a.

species	pK_a	BDE^b
Ph₂NH₂⁺	1.4^c
PhNH₃⁺	6.8
lutidinium	14.5
endo-Cp*Co(η⁴-C₅Me₅H)⁺	16.8	31
exo-Cp*Co(η⁴-C₅Me₅H)⁺	16.8	31
endo-Cp*Cr(η⁴-C₅Me₅H)⁺	17.3	37
exo-Cp*Cr(η⁴-C₅Me₅H)⁺	12.1	30
P₃^BFe–N=NH⁺	–3.7
P₃^BFe–N=NH	38.7	35
P₃^BFe=N–NH₂⁺	14.4	51
P₃^BFe=N–NH₂		47
[HIPTN₃N]Mo–N=NH		51

Calculations were performed using the M06-L³⁴ functional with a def2-TZVP basis set on Fe and Mo and a def2-SVP basis set on all other atoms³⁵ (see the Supporting Information).

In kcal/mol.

pK_a values were calculated in Et₂O and reported relative to (Et₂O)₂H⁺.

Table 2. Calculated pKa Values and BDEs of Selected Speciesa.

Table 2. Calculated pK_a Values and BDEs of Selected Species^a.