Semiempirical calculations of anti/gauche enthalpy differences in acyclic cyano-derivatives

C. Jaime, F. López-Calahorra, N. Santaló, D. Velasco

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1 Citation (Scopus)


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.
Original languageEnglish
Pages (from-to)113-116
JournalJournal of Molecular Structure: THEOCHEM
Issue numberC
Publication statusPublished - 1 Jan 1989


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