. Author manuscript; available in PMC: 2018 Dec 11.

Published in final edited form as: J Am Chem Soc. 2016 Oct 26;138(44):14658–14667. doi: 10.1021/jacs.6b07981

Table 5.

Geometrical Features of Optimized Transition States

C–C amination transition states
catalyst	spin state^a	∠N···H···C (deg)	Δd(Ag−N)^b (Å)
A′	singlet	171	0.03
	triplet	172	0.05
B	singlet	173	−0.03
	triplet	176	0.01
aziridination transition states
catalyst	spin state^a	Δd(N–C)^c (Å)	Δd(Ag–N)^b (Å)
A′	singlet	0.627	0.01
	triplet	0.736	0.06
B	triplet	0.626	0.03
C	singlet	0.335	−0.06
	triplet	0.625	0.04

The singlet spin states are all optimized open-shell singlets.

Δd(Ag–N) is defined as the difference in Ag–N(nitrene) bond distance between the transition state geometry and the reactant complex geometry.

Δd(N–C) is defined as the difference between the two N⋯C distances in the transition state.