Correlations of 13C–H Coupling Constants JC–H and Bond Angles and Bond Force Angles in Strained Organic Molecules†
Abstract
The incorporation of the sum of interatomic angle distortion Σ;Δθ, the sum of bond force angle distortion Σ;Δβ, the C–C–C bond angle θccc and the s-character of C–H bonds has improved the prediction of 13C–H coupling constants, JCH, of strained organic molecules to average deviations of less than 2.0 Hz from experimental values.