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The Joint Use of Catastrophe Theory and Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels−Alder Reaction between Ethylene and 1,3-Butadiene

✍ Scribed by Berski, Slawomir; Andrés, Juan; Silvi, Bernard; Domingo, Luis R.


Book ID
121420833
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
297 KB
Volume
107
Category
Article
ISSN
1089-5639

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A reactive bond orbital investigation of
✍ Hajime Hirao 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 188 KB

## Abstract The reactive bond orbital (RBO) method (Hirao, Chem Phys Lett 2007, 443, 141) is extended and applied to the Diels‐Alder reaction between 1,3‐butadiene and ethylene, with the aim of understanding the nature of their interaction. The roles of distortion, electrostatic, exchange, polariza