The geometries and vibrational frequencies of 11 training molecules containing the ammonium ion moiety were calculated at the MP2r6-31qG U level of theory. Various torsional energy profiles were also calculated using this basis set. From those ab initio calculations, a molecular mechanics Ž . MM3 fo
Ab Initio and Molecular Mechanics (MM3) Calculations of Protonated−Neutral Diamine Hydrogen Bonds
✍ Scribed by Sorensen, Jennifer B.; Lewin, Anita H.; Bowen, J. Phillip
- Book ID
- 125974930
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 116 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0022-3263
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📜 SIMILAR VOLUMES
The boronic acid functional group has been incorporated into various biologically important compounds. In order to study this class of compounds better with molecular mechanics, five alkyl-and arylboronic acids were calculated using ab initio methods (Spartan) at the RHF/6-31G \* level. MM3 force fi
Ab initio calculations at both the Hartree-Fock and M~ller-Plesset (MP2) levels of theory utilizing various basis sets were carried out on propargyl alcohol and its derivatives. The results of these calculations were used in conjunction with available experimental data in the formulation of an MM3 f
## Abstract High‐level __ab initio__ calculations have been performed on __N__‐methyl‐__N__‐methyleneammonium and related compounds to obtain accurate rotational barriers, structures, and vibrational frequencies. The 6‐31G\*\* basis set has been utilized at the Hartree‐Fock level of theory for thes
Ab initio calculations have been carried out on s-trans-Nvinylmethyleneammonium, 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 ad
The energetically low-lying parts of the potential energy surface of Ž . L -proline were investigated by ab initio RHFr6-311qqG)) calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and ␣-alanine