Sp2- and sp3-C⋯O tetrel bonds in the 3-oxetanone homodimer
Junhua Chen1,2, Hao Wang2, Yang Zheng2
1School of Pharmacy, Guizhou Medical University, Guiyang 550000, Guizhou, China.
Abstract:
The structures and non-covalent interactions at play in the 3-oxetanone homodimer have been investigated using a pulsed jet Fourier transform microwave spectrometer supplemented with quantum chemical calculations. Two isomers were identified in the pulsed jet. With the analyses of non-covalent intermolecular interactions including the quantum theory of atoms, Johnson's non-covalent interactions and natural bond orbital, the observed global minimum is stabilized by a combination of one sp2-C⋯O tetrel bond and a network of multiple C-H⋯O weak hydrogen bonds. The second isomer is characterized by carbonyl-carbonyl interactions, with the formation of one sp2- and one sp3-C⋯O tetrel bond. The conformational population of the two observed isomers in the supersonic expansion was estimated to be NCE1/NCC1 ≈ 7/5.
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