Abstract
The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the ( 1 2 )(I + A) INDO parameters on two different types of “pseudoatoms,” one essentially a pseudo-hydrogen and the other involving 2 s and 2 p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships.
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