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Magdalena Capó

Publications and source records attributed to Magdalena Capó.

3 recordsLinked to original sources
PubMed2004

A DFT computational study on electrophilic substitutions upon alpha-oxy-substituted benzylorganolithium compounds: lithium catalysis is the hidden piece of the puzzle.

A detailed DFT (B3LYP/6-31+G*) study upon alpha-oxybenzylorganolithium compounds such as alpha-carbamoyloxybenzyllithium 1 has revealed two relevant issues concerning the outcome of electrophilic substitutions (1) lithium salts catalyze these reactions, and (2) some pi lithium complexes can provide an extra position to which electrophiles can anchor and thus drive invertive (at the carbanionic carbon) processes. Calculations have shown that carboxylation, alkylation, and acylation should take place with inversion at the original C-Li bond.

Journal Article↗
PubMed2002

Dual binding mode of methylmethanetriacetic Acid to tripodal amidopyridine receptors.

A series of tripodal amidopyridine receptors capable of selective recognition of methylmethanetriacetic acid (MMTA) in organic solvents is described. Intramolecular hydrogen-bonding groups, built into some of the receptors, were designed as preorganization devices. Binding was studied by NMR titration, variable temperature NMR experiments, 2D-NMR, isothermal titration calorimetry, and single-crystal X-ray crystallography. The results reveal that a balancing act between inter- and intramolecular hydrogen-bonding interactions in the complexes governs both the dynamics and the geometry of binding. Receptor 1b (without intramolecular hydrogen-bonding groups) features a simple symmetric MMTA binding geometry with optimal enthalpic interactions. In sharp contrast, receptor 1a (with intramolecular hydrogen-bonding groups) reveals a temperature-dependent dual binding mode where MMTA can bind in two completely different geometries. The two solution binding geometries of 1a.MMTA were unraveled by NMR experiments and correlated to the X-ray structures.

Journal Article↗