Name
Abstract | ||
|---|---|---|
A general force field type of calculation has been devised in connection with MM3 to treat 1,2- and 1,4-diketones, both when they are not conjugated (as in derivatives of glyoxal) and when they are conjugated (as in derivatives of ortho- and para-benzoquinone). The molecular structures, moments of inertia, dipole moments, and vibrational spectra have been examined for about 15 compounds, some in several conformations. Ab initio calculations (6-31G*) have been used to determine quantities that have not been previously defined by experiment. In general, the force field permits the calculation of the structures with high accuracy, and the spectroscopic and conformational energy data with fair accuracy. (C) 1994 by John Wiley and Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1994 | 10.1002/jcc.540150302 | Journal of computational chemistry |
Keywords | Field | DocType |
related compound,force field calculation,force field | Force field (physics),Moment of inertia,Ab initio quantum chemistry methods,Glyoxal,Computational chemistry,Molecular geometry,Chemistry,Bond length,Potential energy,Dipole | Journal |
Volume | Issue | ISSN |
15 | 3 | 0192-8651 |
Citations | PageRank | References |
2 | 0.74 | 0 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Norman L. Allinger | 1 | 212 | 36.95 |
| Yi Fan | 2 | 158 | 23.66 |