Employing force-field calculations to predict equilibrium constants and other thermodynamic properties for the dimerization of 1,3-cyclopentadiene

Force field calculation of equilibrium t

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