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Updated: Jul 5, 2026
07:28
Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
Published on: November 27, 2015
Experimental electron density study of ethylene oxide at 100 K
Simon Grabowsky1, Manuela Weber, Jürgen Buschmann
1Institut für Chemie und Biochemie/Kristallographie, Freie Universität Berlin, Fabeckstrasse 36a, D-14195 Berlin, Germany.
Summary
The study reveals how ethylene oxide
Area of Science:
- Quantum chemistry
- Solid-state physics
- Crystallography
Background:
- Ethylene oxide is a strained three-membered ring molecule.
- Understanding its electronic structure is crucial for predicting its reactivity.
Purpose of the Study:
- To investigate the experimental electron density of ethylene oxide.
- To analyze the atomic and bond-topological properties using the atoms-in-molecules (AIM) formalism.
Main Methods:
- Multipole refinement of 100 K X-ray diffraction data.
- Density-functional theory (DFT) calculations at experimental and optimized geometries.
- Atoms-in-molecules (AIM) analysis.
Main Results:
- The experimental electron density was successfully derived.
- High bond ellipticities in the three-membered ring indicate significant strain.
- Bond paths show slight bending for C-C and near-straightness for C-O bonds.
Conclusions:
- The electronic structure of ethylene oxide reflects its high ring strain.
- AIM analysis provides detailed insights into bonding in strained molecules.
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