Name
Title | ||
|---|---|---|
Ab initio and molecular mechanics (MM2 and MM3) calculations of positively charged conjugated nitrogen-containing compounds |
Abstract | ||
|---|---|---|
Ab initio calculations have been carried out on s-trans-N-vinylmethyleneammonium, pyridinium, and related compounds to obtain rotational barriers, structures, and vibrational frequencies. The restricted Hartree-Fock (RHF) level of theory with 6-31G** basis set was used for these calculations. In addition, the MM2(91) and MM3(94) force fields have been parameterized to calculate these positively charged nitrogen-containing compounds. A bond order term was incorporated in the force field to reproduce accurately the rotational barriers of s-trans-N-vinylmethyleneammonium and related compounds. Molecular mechanics geometries and vibrational frequencies compare well with those calculated by ab initio methods. (C) 1996 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1996 | 10.1002/(SICI)1096-987X(199609)17:12<1395::AID-JCC2>3.0.CO;2-F | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
molecular mechanics,nitrogen | Molecular mechanics,Nitrogen,Computational chemistry,Chemistry,Ab initio,Conjugated system | Journal |
Volume | Issue | ISSN |
17 | 12 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Georgia McGaughey | 1 | 92 | 9.06 |
| Eugene L. Stewart | 2 | 5 | 1.92 |
| J. Phillip Bowen | 3 | 15 | 13.55 |