. 2022 Mar 4;13(14):4010–4018. doi: 10.1039/d1sc04503b

Comparison of the measured average N–H bond dissociation enthalpy in 3 to computed N–H bond dissociation free energies (BDFE) of NH_x ligands in other relevant systems.

Complex	Solvent	BDFE_N–H (kcal mol⁻¹)			Reference
Complex	Solvent	NH₃	NH₂	NH	Reference
(PNP)Re(NH_x)Cl (3, computed)	THF	—	69	33	This work
(PNP)Re(NH_x)Cl (3, experimental)	THF		57(ave)^a		This work
cis-(PONOP)Re(NH_x)Cl₂	THF	—	78	43	58
(PNP)Ir(NH_x)	Gas phase	—	95^a	71^a	46
trans-[(Ph-tpy)(PPh₂Me)₂Mo(NH_x)]⁺	THF	46	64	—	74 and 75
cis-[(Cp)(P^Ph₂N^tBu₂)Mo(NH_x)(CO)]⁺	Et₂O	84	61	—	38
[(PY5)Mo(NH_x)]²⁺	MeCN	68	65	64	40
[(Cp*)(P^tBu₂N^Ph₂)Ru(NH_x)]⁺	THF	83	89	72	43
[(tpy)(^NMe2bpy)Ru(NH_x)]²⁺	THF	79	86	—	56
(TMP)Ru(NH_x)₂	C₆H₆	82	93	75	45
[(tpy)(^NMe2bpy)Fe(NH_x)]²⁺	THF	82	90	—	56
[(^PhNCH₂CH₂)₃N]Mo(NH_x)	—	52	64	42	76
[(BP₃)Fe(NH_x)]⁺	Et₂O	—	80	65	77
(F)(H₂PCH₂CH₂PH₂)₂Mo(NH_x)	Benzene	41	92	37	78
(salen)Mn(NH_x)	Gas phase	85	84	60	79
(η⁵-C₅Me₄SiMe₃)₂Ti(NH_x)	Gas phase	42	79	—	80

Bond dissociation enthalpies (BDE).

Comparison of the measured average N–H bond dissociation enthalpy in 3 to computed N–H bond dissociation free energies (BDFE) of NHx ligands in other relevant systems.