Name
Title | ||
|---|---|---|
Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis |
Abstract | ||
|---|---|---|
A new molecular mechanics (MM3) force field has been developed based on various experimental data as well as ab initio calculations. Computer-generated molecular structures and energy values were compared with experimentally determined data. The acyl halides studied were formyl halides, acetyl halides, propionyl halides, n-butyryl halides, 2-methylpropionyl halides, and 2,2-dimethylpropionyl halides. The rms deviations were 0.005 Angstrom and 1.06 degrees for bond lengths and bond angles, respectively. MM3 was in good overall agreement with the available structural, conformational, and thermodynamic data. (C) 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1370-1386, 1998. |
Year | DOI | Venue |
|---|---|---|
1998 | 10.1002/(SICI)1096-987X(199809)19:12<1370::AID-JCC5>3.0.CO;2-F | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
acyl halides,MM3,ab initio calculations,conformational analysis | Molecular mechanics,Ab initio quantum chemistry methods,Computational chemistry,Chemistry,Halide | Journal |
Volume | Issue | ISSN |
19 | 12 | 0192-8651 |
Citations | PageRank | References |
1 | 0.48 | 2 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Joong-youn Shim | 1 | 1 | 1.50 |
| J. Phillip Bowen | 2 | 15 | 13.55 |