ChemInform Abstract: THE MOLECULAR STRUCTURE OF CYCLOHEXANONE DETERMINED BY GAS‐PHASE ELECTRON DIFFRACTION, INCLUDING MICROWAVE DATA

Abstract

Abstract The electron diffraction data for gaseous cyclohexanone, collected at 371 K, combined with microwave rotational constants, can be explained by a single chair conformation. Least-squares analysis of the observed data led to an rg, rα-structure with the following geometrical parameters: rCO = 1.229 A, rC1C2 = 1.503 A, rC1C2 = 1.542 A, rC3C4 = 1.545 A, rCH = 1.088 A, ∠ C-CO-C = 115.3°, ∠ CO-C-C = 111.5°, ∠ C-C-C = 110.8°, ∠ H-C-H = 106°. The sp2 -hybridized part of the ring is less puckered, whereas the sp3 part is more puckered than in cyclohexane.