An ab initio investigation of 2-amino-2-imidazoline: a key moiety in chemical and biochemical processes
| Autor: | N. Marchand-geneste, J. Ouhabi, Alain Carpy |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Insecticides
Chemistry Ab initio Imidazoles Temperature Bioengineering Protonation General Medicine Tautomer Fungicides Industrial Structure-Activity Relationship Ab initio quantum chemistry methods Computational chemistry Drug Discovery Molecular Medicine Moiety Molecule Protons Equilibrium constant Basis set |
| Zdroj: | SAR and QSAR in environmental research. 11(5-6) |
| ISSN: | 1062-936X |
| Popis: | The 2-amino-2-imidazoline moiety is currently used not only in drugs, but also in insecticides, and fungicides. Ab initio calculations are performed to evaluate the molecular properties of the two tautomeric forms and the protonated form with extended basis sets ranging from 6-31G∗ to 6-311 + +G∗∗ at Hartree-Fock and density functional (BLYP and B3LYP) levels. Moller-Plesset perturbation is tested at the MP2/6-31G∗ level only. Optimized geometry structures, energies and thermochemical properties are generated. Basis set and correlation effects on geometries, tautomer equilibrium constant and protonation enthalpy are carefully analysed. Although observed for the isolated molecule, these results may be extrapolated to chemical and biochemical systems of interest. |
| Databáze: | OpenAIRE |
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