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Regioselective formation of N-alkyl-3,5-pyrazole derived ligands. A synthetic and computational study |
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| Authors: | Vanessa Montoya, Josefina Pons, Vicen Branchadell,Josep Ros |
| Affiliation: | aDepartament de Química, Unitat de Química Inorgànica, Universitat Autònoma de Barcelona, 08193-Bellaterra, Barcelona, Spain bDepartament de Química, Unitat de Química Física, Universitat Autònoma de Barcelona, 08193-Bellaterra, Barcelona, Spain |
| Abstract: | New N-alkyl-3,5-pyrazole derived ligands were synthesized by reaction between 3,5-pyrazole derived ligands and the appropriate haloalkane in toluene or THF using NaOEt or NaH as base. When the precursor ligand bears a pyridyl substituent the alkylation reaction presents a large regioselectivity. Theoretical calculations have been carried out to rationalize the experimental observations. It has been shown that regioselectivity is governed by the formation of Na+-pyrazolide chelate complexes. |
| Keywords: | N-alkyl-3,5-pyrazole derived ligands N-alkylation Regioisomers |
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