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Advances in transition metal (Pd, Ni, Fe)-catalyzed cross-coupling reactions using alkyl-organometallics as reaction partners.

The nature and characteristics of the CH/π interaction are discussed by comparison with other weak molecular forces such as the CH/O and OH/π interaction. The CH/π interaction is a kind of hydrogen bond operating between a soft acid CH and a soft base π-system (double and triple bonds, C6 and C5 aromatic rings, heteroaromatics, convex surfaces of fullerenes and nanotubes). The consequences of CH/π hydrogen bonds in supramolecular chemistry are reviewed on grounds of recent crystallographic findings and database analyses. The topics include intramolecular interactions, crystal packing (organic and organometallic compounds), host/guest complexes (cavity-type inclusion compounds of cyclodextrins and synthetic macrocyclic hosts such as calixarenes, catenanes, rotaxanes and pseudorotaxanes), lattice-inclusion type clathrates (including liquid crystals, porphyrin derivatives, cyclopentadienyl compounds and C60 fullerenes), enantioselective clathrate formation, catalytic enantioface discriminating reactions and solid-state photoreaction. The implications of the CH/π concept for crystal engineering and drug design are evident.

CH/π hydrogen bonds in crystals

Advances in copper complexes as anticancer agents.

This review describes a multidimensional treatment of molecular recognition phenomena involving aromatic rings in chemical and biological systems. It summarizes new results reported since the appearance of an earlier review in 2003 in host-guest chemistry, biological affinity assays and biostructural analysis, data base mining in the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB), and advanced computational studies. Topics addressed are arene-arene, perfluoroarene-arene, S⋅⋅⋅aromatic, cation-π, and anion-π interactions, as well as hydrogen bonding to π systems. The generated knowledge benefits, in particular, structure-based hit-to-lead development and lead optimization both in the pharmaceutical and in the crop protection industry. It equally facilitates the development of new advanced materials and supramolecular systems, and should inspire further utilization of interactions with aromatic rings to control the stereochemical outcome of synthetic transformations.

Aromatic rings in chemical and biological recognition: energetics and structures.

In this manuscript, we report the synthesis and structural characterization of two new pyrimidine amino acid modified derivatives: N-(pyrimidyl)gabapentin (pyr-gabapentin) (1) and N-(pyrimidyl)baclofen (pyr-baclofen) (2) and the spectroscopic characterization of γ-lactam subproducts. Both compounds 1 and 2 crystallize in the monoclinic system with Pc (1) and P21/n (2) space groups. We have analyzed the supramolecular assemblies observed in their solid-state architecture since they can be considered as minimalistic models of protein–DNA in terms of binding synthons. In particular, we have studied the H-bonding interactions between the carboxylate and the aminopyridine ring forming the recurrent R22(8) motifs that are observed in both compounds. Moreover, unconventional π-stacking interactions in 1 and halogen bonding in 2 have been also described and studied energetically using DFT calculations. The interactions have been rationalized by using several computational methods like molecular electrostatic potential (MEP) surfaces, Bader's theory of “atoms-in-molecules” (QTAIM) and the noncovalent interaction (NCI) index.

Modified-amino acid/peptide pyrimidine analogs: synthesis, structural characterization and DFT studies of N-(pyrimidyl)gabapentine and N-(pyrimidyl)baclofen

Treatment of the 6-hydroxytetrahydroisoquinolines (I) and (III) with Fremy's salt results in degradation and ring contraction, yielding the indoloquinones (II).

Oxidative Degradation of 6‐Hydroxy‐1,2,3,4‐tetrahydroisoquinolines and 7‐Hydroxy‐2‐benzazepines. A Novel Route to Heterocyclic Quinones.

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyr­imidine) Salts (Eur. J. Org. Chem. 35/2007)

Dienolates Derived from Unsaturated Carboxylic Acids in Synthesis.

Silver Ion-Mediated Oxidative Coupling of Diene- and Trienediolates of Unsaturated Carboxylic Acids (I), (IV). The Facile Synthesis of Octa-(II), (III) and Dodecadienedioic Acids (V).

Angel García-Raso

Papers

Modified-amino acid/peptide pyrimidine analogs: synthesis, structural characterization and DFT studies of N-(pyrimidyl)gabapentine and N-(pyrimidyl)baclofen

Oxidative Degradation of 6‐Hydroxy‐1,2,3,4‐tetrahydroisoquinolines and 7‐Hydroxy‐2‐benzazepines. A Novel Route to Heterocyclic Quinones.

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts (Eur. J. Org. Chem. 35/2007)

Dienolates Derived from Unsaturated Carboxylic Acids in Synthesis.

Silver Ion-Mediated Oxidative Coupling of Diene- and Trienediolates of Unsaturated Carboxylic Acids (I), (IV). The Facile Synthesis of Octa-(II), (III) and Dodecadienedioic Acids (V).

Angel García-Raso

Papers

Modified-amino acid/peptide pyrimidine analogs: synthesis, structural characterization and DFT studies of N-(pyrimidyl)gabapentine and N-(pyrimidyl)baclofen

Oxidative Degradation of 6‐Hydroxy‐1,2,3,4‐tetrahydroisoquinolines and 7‐Hydroxy‐2‐benzazepines. A Novel Route to Heterocyclic Quinones.

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyr­imidine) Salts (Eur. J. Org. Chem. 35/2007)

Dienolates Derived from Unsaturated Carboxylic Acids in Synthesis.

Silver Ion-Mediated Oxidative Coupling of Diene- and Trienediolates of Unsaturated Carboxylic Acids (I), (IV). The Facile Synthesis of Octa-(II), (III) and Dodecadienedioic Acids (V).

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts (Eur. J. Org. Chem. 35/2007)