Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395254 | Computational and Theoretical Chemistry | 2011 | 6 Pages |
Abstract
Strain has been defined as a source of errors in the determination of heats of formations using bond separation reactions. In this work, we define Ring Conserving Isodesmic Reactions to conserve the strain. First a set of reference systems is defined to reproduce the different cyclic patterns. Those references are then used on bicyclohexadienes to evaluate the effect on the resulting heats of formation. In a last section, the successive heats of hydrogenation of the different systems are analyzed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xavier Lories, Jacques Vandooren, Daniel Peeters,