Correlations of ¹³C–H Coupling Constants J_C–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 θ_ccc and the s-character of C–H bonds has improved the prediction of ¹³C–H coupling constants, J_CH, of strained organic molecules to average deviations of less than 2.0 Hz from experimental values.

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