Name
Abstract | ||
|---|---|---|
Molecular mechanics gives us a well known model of molecular structure. It is less widely recognized that valence bond theory
gives us structures which offer a direct interpretation of molecular mechanics formulations and parameters. The electronic
effects well-known in physical organic chemistry can be directly interpreted in terms of valence bond structures, and hence
quantitatively calculated and understood. The basic theory is outlined in this paper, and examples of the effects, and their
interpretation in illustrative examples is presented. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1007/s10822-011-9422-4 | Journal of computer-aided molecular design |
Keywords | Field | DocType |
Molecular structure, Molecular mechanics, MM4 force field, Valence bond theory | Molecular mechanics,Orbital hybridisation,Physical organic chemistry,Spartan,Molecular orbital theory,Computational chemistry,Chemistry,Bond order potential,Valence bond theory,Modern valence bond theory | Journal |
Volume | Issue | ISSN |
25 | 4 | 1573-4951 |
Citations | PageRank | References |
2 | 0.39 | 2 |
Authors | ||
1 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Norman L. Allinger | 1 | 212 | 36.95 |