Computer-based molecular mechanics techniques for accurate prediction of thermodynamic properties of chemically reactive systems
✍ Scribed by Terry G. Lenz; John D. Vaughan
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 946 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0009-2509
No coin nor oath required. For personal study only.
✦ Synopsis
Computer-based molecular mechanics (or force field) techniques are proposed as logical current methods for accurate prediction of the thermodynamic properties of chemically reactive systems involving nontrivial molecules. Although chemists have increasingly employed molecular mechanics models in thdir predictive and interpretive work, chemical engineers have largely ignored these developments. We illustrate the potential power of these molecular mechanics models by applying them to the prediction of thermodynamic equilibrium constants, K,(T), for the two Diels-Alder reactions: 1,3_oyclopentadiene + CzHl = norbomadiene (A) 1.3-cyclopentadiene + C,H, + norbornene. (B)
Our results agree quite well with literature data for reactions (A) and (B). In addition, our computational approach requires substantially less time than laboratory study (with obvious economic benefits), and further critique of important results is often quickly possible by carrying out additional computations for related systems.