. Author manuscript; available in PMC: 2019 Feb 5.

Published in final edited form as: Organometallics. 2018 Nov 30;37(24):4801–4809. doi: 10.1021/acs.organomet.8b00793

Table 2.

Calculated Thermodynamics for Cp₂TiHCl + THF → Cp₂Tl(THF)Cl + ½ H₂

Complex	Level	ΔE (kcal/mol)	ΔG (kcal/mol}	ΔG_solv (kcal/mol)
Cp₂TiHCl	B3LYP-D3	−15.25	−6.60	−10.50
	PW6B95-D3	−16.30	−7.65	−11.55
(ClC₅H₄)₂TiHCl	B3LYP-D3	−16.25	−7.52	−11.67
	PW6B95-D3	−17.03	−8.30	−12.45
Cp*₂TiHCl	B3LYP-D3	−7.54	+2.19	−0.04
	PW6B95-D3	−8.64	+1.09	−1.15

B3LYP-D3-COSMO-RS/def2-QZVP//TPSS-D3/def2-TZVP in THF at 298.15 K or PW6B95-D3-COSMO-RS/def2-QZVP//TPSS-D3/def2-TZVP in THF at 298.15 K.