In(III) pyridinecarboxylate complexes: Composition, solution equilibria estimation, bioevaluation and interactions with HSA.

Two In(III) - pyridinecarboxylates ([In(Pic)(NO)(HO)] (InPic; HPic = picolinic acid), [In(HDpic)(Dpic)(HO)]·5HO (InDpic; HDpic = dipicolinic acid), have been synthesized by one-step procedure. The complexes composition was confirmed by physicochemical analyses and X-ray diffraction confirmed molecular structure of both complexes. Moreover, complex species speciation was described in both systems by potentiometry and H NMR spectroscopy and mononuclear complex species were determined; [In(Pic)] (logβ = 6.

Influence of proline and hydroxyproline as antimicrobial and anticancer peptide components on the silver(I) ion activity: structural and biological evaluation with a new theoretical and experimental SAR approach.

Silver(I) complexes with proline and hydroxyproline were synthesized and structurally characterized and crystal structure analysis shows that the formulas of the compounds are {[Ag(Pro)(NO)]NO} (AgPro) (Pro = L-proline) and {[Ag(Hyp)(NO)]NO} (AgHyp) (Hyp = -4-hydroxy-L-proline). Both complexes crystallize in the monoclinic lattice with space group 2 with a carboxylate bidentate-bridging coordination mode of the organic ligands Pro and Hyp (with NH and COO groups in zwitterionic form). Both complexes have a distorted seesaw (C) geometry around one silver(I) ion with values of 58% (AgPro) and 51% (AgHyp).

Transition metal complexes of the (2,2,2-trifluoroethyl)phosphinate NOTA analogue as potential contrast agents for F magnetic resonance imaging.

A new hexadentate 1,4,7-triazacyclononane-based ligand bearing three coordinating methylene-(2,2,2-trifluoroethyl)phosphinate pendant arms was synthesized and its coordination behaviour towards selected divalent (Mg, Ca, Mn, Fe, Co, Ni, Cu, Zn) and trivalent (Cr, Fe, Co) transition metal ions was studied. The ligand forms stable complexes with late divalent transition metal ions (from Co to Zn) and the complexes of these metal ions are formed above pH ∼3. A number of complexes with divalent metal ions were structurally characterized by means of single-crystal X-ray diffraction.

Designing Powerful Biindole-Based Inherently Chiral Selectors: Enhancing Enantiodiscrimination by Core Functionalization with Additional Coordination Elements.

Among inherently chiral selectors of axial stereogenicity, usually resulting in very good enantiodiscrimination performances, the biindole-based family has the additional advantage of very easy functionalization of the two nitrogen atoms with a variety of substituents with desirable properties. Aiming to evaluate the possibility of exploiting such feature to enhance the enantiodiscrimination ability of the archetype structure, a series of three inherently chiral monomers were designed and synthesized, characterised by a 2,2'-biindole atropisomeric core conjugated to bithiophene wings enabling fast and regular electrooligomerization, and functionalised at the nitrogen atoms with an ethyl, a methoxyethyl, or a hydroxyethyl substituent. Nitrogen alkylation was also exploited to obtain for the first time the chemical resolution of the biindole selectors without employing chiral HPLC.

Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and Experimental Approach.

The detection of trace amounts of sulfosulfuron, a pesticide of increasing importance, has become a pressing issue, prompting the development of effective chemosensors. In this study, we functionalized cyclotricatechylene (CTC) with propyl-phthalimide due to the presence of electronegative oxygen and nitrogen binding sites. Our optimized ligand displayed the highest docking score with sulfosulfuron, and experimental studies confirmed a significant fluorescence enhancement upon its interaction with sulfosulfuron.

Phenyl-Substituted Cibalackrot Derivatives: Synthesis, Structure, and Solution Photophysics.

Three symmetrically and three unsymmetrically substituted cibalackrot (7,14-diphenyldiindolo[3,2,1-:3',2',1'-][1,5]naphthyridine-6,13-dione, ) dyes carrying two derivatized phenyl rings have been synthesized as candidates for molecular electronics and especially for singlet fission, a process of interest for solar energy conversion. Solution measurements provided singlet and triplet excitation energies and fluorescence yields and lifetimes; conformational properties were analyzed computationally. The molecular properties are close to ideal for singlet fission.

Luminescent Cationic Group 4 Metallocene Complexes Stabilized by Pendant N-Donor Groups.

Cationic group 4 metallocene complexes with pendant imine and pyridine donor groups were prepared as stable crystalline [B(CF)] salts either by protonation of the intramolecularly bound ketimide moiety in neutral complexes [(η-CMe){η-CHCMeCMeC(R)═N-κ}MCl] (M = Ti, Zr, Hf; R = -Bu, Ph) by PhNMeH[B(CF)] to give [(η-CMe){η-CHCMeCMeC(R)═NH-κ}MCl][B(CF)] or by chloride ligand abstraction from the complexes [(η-CMe)(η-CHCMeCHCHN)MCl] (M = Ti, Zr) by Li[B(CF)]·2.5EtO to give [(η-CMe)(η-CHCMeCHCHN-κ)MCl][B(CF)]. Solid state structures of the new compounds were established by X-ray diffraction analysis, and their electrochemical behavior was studied by cyclic voltammetry.

The cone-tetranitrocalix[4]arene tetraradical tetraanion as an electrochemically generated ligand for heavier alkali metal cations.

Four-electron electrochemical reduction of the cone-tetranitrocalix[4]arene in DMF results in the stable tetraradical tetraanion. The positive shift of the reduction potential of the title compound with an increasing concentration of alkali metal ions is caused by complex formation. The tetranitrocalix[4]arene thus represents an electrochemically generated ligand - a promising receptor/sensor - for alkali metal ions.

A study of the planarity of the pyrrolone fragment in 2-isopropyl-2,3-dihydro-1H-isoindol-1-one.

Orthophthalaldehyde (o-phthalaldehyde, OPA) is an aromatic dialdehyde bearing two electron-withdrawing carbonyl groups. The reactions of OPA with primary amines are broadly applied for the synthesis of important heterocyclic compounds with biological relevance. A number of such reactions have been investigated recently and several structures of condensation products have been reported, however, the complex reaction mechanism is still not fully understood and comprises concurrent as well as consecutive reactions.

Electrochemical and quantum chemical investigation of tetranitrocalix[4]arenes: molecules with multiple redox centers.

The calix[4]arene skeleton is electrochemically inactive, but it is a useful stable frame for building "smart" molecules and supramolecular assemblies. Suitable substitution on the upper (and/or lower) rim leads to unusual and surprising properties in this system. Polynitrocalix[4]arenes with reducible nitro groups located at the upper rim represent molecules with multiple redox centers where the potential for interactions between them is the focus of interest.