Experimental electron density study of ethylene oxide at 100 K

Grabowsky, Simon; Weber, Manuela; Buschmann, Jürgen; Luger, Peter (2008). Experimental electron density study of ethylene oxide at 100 K. Acta crystallographica. Section B - Structural science, 64(3), pp. 397-400. Wiley-Blackwell 10.1107/S0108768108010197

[img] Text
003_Huebschle2008_ActaCrystB.pdf - Published Version
Restricted to registered users only
Available under License Publisher holds Copyright.

Download (348kB) | Request a copy

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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0108-7681

Publisher:

Wiley-Blackwell

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

05 Feb 2020 16:35

Last Modified:

05 Feb 2020 16:35

Publisher DOI:

10.1107/S0108768108010197

BORIS DOI:

10.7892/boris.138502

URI:

https://boris.unibe.ch/id/eprint/138502

Actions (login required)

Edit item Edit item
Provide Feedback