Similar J-coupling calculations were performed on the optimized geometries of 2 c . C.3. Equation Parameterization of 1 J C1,C2 as a Function of q2 in 1 c and 2 c . The ensemble of geometry optimized structures of 1 c and 2 c were inspected to remove low-probability, highenergy structures that might lead to aberrant equation parameterization. The calculated 1 J C1,C2 values in the remaining structures were plotted (Figure ) and the curves fit to a modified Karpluslike equation (eq [1]) using R (see the Supporting Information for a brief discussion of eq [1]). J CC (Hz) = k + c 1 cos q 2 + s 1 sin q 2 + c 2 cos 2q 2 + s 1 sin 2q 2 eq. [1] The following parameterized equation relating 1 J C1,C2 to q 2 in 1 c was obtained (eq [2]).