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Dual-Level Direct Dynamics Study on the Diels−Alder Reaction of Ethylene and 1,3-Butadiene

✍ Scribed by Huang, Chun-Huei; Tsai, Li-Chao; Hu, Wei-Ping

Book ID
126854232
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
100 KB
Volume
105
Category
Article
ISSN
1089-5639

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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