Name
Abstract | ||
|---|---|---|
The MM4 force field has been extended to alkenes. It retains most of the formalism and computational schemes that were present in MM3. Several additional cross-terms have been added in MM4 that were not present in MM3, mainly to improve vibrational frequencies but also to improve structures and energies. About 100 molecules have been examined, many in multiple conformations. Geometries are fit for the most part to within the following ranges: 0.004 Angstrom for bond lengths, 1 degrees for bond angles, 4 degrees for torsion angles, and 0.5% for moments of inertia (r(z)). Conformational energy differences/barriers are generally fit to within 0.5 kcal/mol unless they are very large. The vibrational frequency rms error for 7 alkenes is 25 cm(-1). (C) 1996 by John Wiley & frequency Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1996 | 10.1002/(SICI)1096-987X(199604)17:5/6<669::AID-JCC7>3.0.CO;2-S | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
molecular mechanics | Force field (physics),Moment of inertia,Torsion (mechanics),Molecule,Computational chemistry,Molecular geometry,Chemistry,Bond length,Root-mean-square deviation,Molecular vibration | Journal |
Volume | Issue | ISSN |
17 | 5-6 | 0192-8651 |
Citations | PageRank | References |
19 | 2.27 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Neysa Nevins | 1 | 35 | 4.60 |
| Kuo-Hsiang Chen | 2 | 196 | 29.46 |
| Norman L. Allinger | 3 | 212 | 36.95 |