Name
Abstract | ||
|---|---|---|
The MM3 force field has been extended to include azoxy compounds and also the related amine oxides, both aliphatic and aromatic. The structures of nine molecules were all well fit. The heats of formation for the aliphatic compounds were also well fit, and the vibrational spectra of eight compounds were also fit to the accuracy expected for such calculations. Because many of the experimental data needed to derive the force field were either lacking or were inadequate, ab initio calculations on structures, optimized at the MP2/6-31G* level, were used as needed. (C) 1994 by John Wiley and Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1994 | 10.1002/jcc.540151214 | Journal of computational chemistry |
Keywords | Field | DocType |
azoxy compound,molecular mechanic,molecular mechanics | Force field (physics),Molecular mechanics,Azoxy,Ab initio quantum chemistry methods,Amine gas treating,Molecule,Computational chemistry,Chemistry,Standard enthalpy of formation,Spectral line | Journal |
Volume | Issue | ISSN |
15 | 12 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Yi Fan | 1 | 158 | 23.66 |
| Norman L. Allinger | 2 | 212 | 36.95 |