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MC-SCF study of the Diels-Alder reaction between ethylene and butadiene

✍ Scribed by Bernardi, Fernando.; Bottoni, Andrea.; Field, Martin J.; Guest, Martin F.; Hillier, Ian H.; Robb, Michael A.; Venturini, Alessandro.

Book ID
120182607
Publisher
American Chemical Society
Year
1988
Tongue
English
Weight
787 KB
Volume
110
Category
Article
ISSN
0002-7863

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Force field calculation of equilibrium thermodynamic properties: Diels–Alder reaction of 1,3-butadiene and ethylene and Diels–Alder dimerization of 1,3-butadiene
✍ Terry G. Lenz; John D. Vaughan 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 822 KB

## Abstract Δ__H__^0^, Δ__S__^0^, and __K__~__p__~ have been calculated by force field methods for two prototype Diels–Alder reactions, the condensation of 1,3‐butadiene and ethylene, and the dimerization of 1,3‐butadiene. Three force field programs were employed, Allinger's MMP2, Warshel and Karpl