Name
Abstract | ||
|---|---|---|
The physical properties of a diverse group of 12 oxocarbenium ions have been studied with ab initio calculations at the MP2/6-31+G* level of theory. Based on theoretically derived properties such as molecular equilibrium geometry, dipole moment, and vibrational frequencies, a molecular mechanics (MM3) force field has been developed with the assistance of the programs TORSMART and MPMSR, components of our artificial parameter development and refinement method. The MM3 force field is now able to reproduce bond lengths, bond angles, moments of inertia, dipole moments, torsional energy profiles, and vibrational frequencies of oxocarbenium ions, which will allow further studies of glycoside hydrolysis and their rates of reaction. (C) 2000 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2000 | 10.1002/(SICI)1096-987X(20000415)21:5<329::AID-JCC1>3.3.CO;2-S | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
molecular mechanics,MM3,force field,parameterization,carbohydrate hydrolysis,oxocarbenium ion | Force field (physics),Ab initio quantum chemistry methods,Moment of inertia,Computational chemistry,Chemistry,Molecular geometry,Bond length,Dipole,Ion,Oxocarbenium | Journal |
Volume | Issue | ISSN |
21 | 5 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Guyan Liang | 1 | 9 | 5.54 |
| Jennifer B. Sorensen | 2 | 0 | 0.68 |
| David Whitmire | 3 | 0 | 0.34 |
| J. Phillip Bowen | 4 | 15 | 13.55 |