The conformational enthalpy differences between anti and gauche confonners in several acyclic compounds containing a cyano group have been obtained by semiempirical molecular orbital calculations (MNDO, AM1). Both theoretical methods show that the anti conformer is the most stable, while experimentally gauche predominates. Correction factors of 0.84 and 0.87 kcal mol-1 for MNDO and AM1 calculations respectively were obtained. © 1989.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1989|