. Author manuscript; available in PMC: 2017 Oct 4.

Published in final edited form as: Angew Chem Int Ed Engl. 2016 Jun 22;55(41):12596–12624. doi: 10.1002/anie.201600547

Table 2.

Perturbation of the photostationary state of diphenylcyclopropanes with alkali metal cations.

Entry	Substrate^[a]	X =	M+	E_int ^[b] (kcal/mol)	49: 50^[c]
1	49/50a	H	none	n/a	44:55
2			Li⁺	−75.8	91:9
3			Na⁺	−53.9	92:8
4			K⁺	−32.6	88:12
5			Rb⁺	−28.2	85:15
6			Cs⁺	−22.7	65:35

7	49/50b	OMe	Na⁺	−53.7	n.d.

8	49/50c	CN	none	n/a	45:55
9			Na⁺	−43	44:46

^[a]

See the substrate structure and substitution pattern in Scheme 14.

^[b]

E_int is the computed interaction energy between 50 and M⁺, calculated with MP2/6-31g*/Hay–Wadt ECP (K, Rb, Cs).

^[c]

Isomer ratio at the photostationary state.