Experimental electron density study of ethylene oxide at 100 K

Acta Crystallogr B. 2008 Jun;64(Pt 3):397-400. doi: 10.1107/S0108768108010197. Epub 2008 May 15.

Abstract

The experimental electron density of ethylene oxide was derived from a multipole refinement of 100 K X-ray data and complemented by density-functional calculations at experimental and optimized geometry. Atomic and bond-topological properties were derived using the atoms-in-molecules (AIM) formalism. The high strain in the three-membered ring molecule is mainly expressed by the high ellipticities of the three bonds in this ring, while the bond paths are only slightly bent for the C-C bond, but are virtually straight for the C-O bond.