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The role of lone pair and dipolar interactions in the non-planarity of 1,3-dioxolane and 1,3-dioxole
1,3-Dioxole has been shown to be non-planar by infrared and Raman spectroscopy. An MM3 study of this molecule enabled the investigators to suggest that this non-planarity was due to the anomeric effect. Subsequently, an ab initio theoretical study of this molecule was performed, which also concluded that the non-planarity of 1,3-dioxole was due to the anomeric effect and not to dipole-dipole interactions. Neither study used rigorous methods for assessing the role of dipolar interactions in the geometry of 1,3-dioxole. A new study of 1,3-dioxole, 1,3-dioxolane, tetrahydrofuran, cyclopentane, and some related molecules using the new QVBMM (molecular mechanics) force field shows conclusively that the non-planarity of 1,3-dioxole and 1,3-dioxolane is due primarily to torsional and dipolar effects, and not secondary molecular orbital overlap interactions.
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Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem