. Author manuscript; available in PMC: 2020 Jul 4.

Published in final edited form as: ChemCatChem. 2019 May 8;11(13):3101–3108. doi: 10.1002/cctc.201801755

Table 1.

Key Energy, Charge, and Geometry Results for Si-H Insertions

	TTN	ΔG^‡ (kcal/ mol)	ΔG° (kcal/ mol)	Q_CT (e)	Q_Si^TS (e)	R_SiH^TS (Å)	ΔR_SiH (Å)
1	2520	9.60	−62.22	−0.223	1.573	1.534	0.043
2	5010	8.40	−62.05	−0.215	1.569	1.531	0.040
3	47	11.74	−64.02	−0.261	1.616	1.551	0.060
4		10.87	−76.32	−0.246	1.594	1.542	0.051
5		11.24	−49.36	−0.260	1.591	1.547	0.056