Thomas B. Malloy

The microwave spectrum, dipole moment, and conformation of 3-oxabicyclo(3.1.0.)hexane☆

Abstract The microwave spectrum of 3-oxabicyclo(3.1.0.)hexane has been studied in the range 26.5–40 GHz ( R -band) with a Hewlett Packard Model 8400 spectrometer. Both a and c -type R -branch transitions were used to derive the rotational constants for the ground state and first two excited states of the ring-puckering mode. The data are consistent with a single stable conformation, in agreement with a previous far-infrared study ( 1 ) and this is shown to be the boat conformation, as was the case with the similar molecules cyclopentene oxide ( 2, 3 ) (6-oxabicyclo(3.1.0.)hexane) and 3,6-dioxabicyclo(3.1.0.)hexane ( 1, 4 ). The rotational constants for the ground state are (in MHz) A = 6038.06; B = 4432.47; C = 3303.43 yielding κ = − 0.174268. The electric dipole moment components of the ground state (in Debye units) are | μ a | = 1.36 ± 0.02; | μ c | = 1.03 ± 0.02 yielding a total dipole moment μ = 1.71 ± 0.03.