. Author manuscript; available in PMC: 2016 Dec 2.

Published in final edited form as: J Am Chem Soc. 2015 Nov 19;137(47):14959–14967. doi: 10.1021/jacs.5b08767

Table 2.

Computational and Empirical Values for LFER Analysis

host (R)	ESP	σ_m²⁵	σ_p²⁵	F²⁹	R²⁹
1b (NO₂)	28.9	0.71	0.78	1.00	1.00
1c (Cl)	22.1	0.37	0.23	0.72	−0.24
1d (F)	21.4	0.34	0.06	0.74	−0.39
1a (H)	17.9	0.00	0.00	0.00	0.00
1e (tBu)	16.3	−0.10	−0.20	−0.11	−0.29
1f (OMe)	16.3	0.12	−0.27	0.54	−1.68
1g (NMe₂)	12.0	−0.15	−0.83	0.69	−3.81

ESP (kcal mol⁻¹) at the point where the CH bond intersects a 0.002 Å isoelectric surface, calculated using B3LYP/6-31+g(d) in Spartan ’10.