Skip to main content
. 2014 Sep 9;33(19):5371–5377. doi: 10.1021/om5007006

Table 2. Selected Distances and Relative Enthalpies Calculated at the B3LYP/LANL2DZ Level in Toluene (CPCM) after Coordination of 1b–d with MeZnCl.

2.4.

entry R ΔH (kcal/mol)a Zn–Cβ (Å) Zn–Cγ (Å) C=C (Å)
1 H –1.7 3.421 3.845 1.354
2 OMe –2.1 3.420 3.840 1.355
3 CF3 –1.8 3.427 3.855 1.354
a

Enthalpy difference calculated between the mono- and tricoordinated complexes.