Conformations of oxocane

…, SA Reed, MC Leister, HJ Schneider…

Index: Meyer, Walter L.; Taylor, Patterson W.; Reed, Scott A.; Leister, Marvin C.; Schneider, Hans-Joerg; et al. Journal of Organic Chemistry, 1992 , vol. 57, # 1 p. 291 - 298

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Citation Number: 13

Abstract

Conformational analysis of oxocane (oxacyclooctane) has been examined by molecular mechanics (MM2), variable-temperature 13C NMR, and lanthanide-induced shift (LIS)'H and 13C NMR. MM2 calculations find the BC-3 conformer and its enantiomer BC-7 to be favored, with the four next best forms and their energies relative to BC-3 being BC-1 (1.1 kcal/mol), TBC-1 (ll), BC-4 (1.5), and TCC-1 (1.6). Barriers to pseudorotational interconversion of BC ...