Oligoynes are archetypical molecular wires due to their 1-D chain of conjugated carbon atoms and ability to transmit charge over long distances by coherent tunneling. However, the stability of the oligoyne can be an issue. Here we address this problem by two stabilization methods, namely sterically shielding endgroups, and rotaxination to produce an insulated molecular wire. We demonstrate the ...

A computational study of (all-S)-cyclohexylhemicucurbit[6]uril and its complexes with anions (Cl(-), Br(-), I(-) and HCOO(-)), the proton (H(+)) and non-dissociated acid (HCl, HBr, HI and HCOOH) guests was performed. The geometries of guest-host complexes were optimized via density functional theory using the BP86 functional, SV(P) basis set and Stuttgart pseudopotentials for iodide. Binding af...

A theoretical analysis of bacteriochlorophyll a containing its non-native divalent metal ions: Co, Ni, Cu, Zn, Ru, Rh, Pd, and Pt, has been carried out by means of density functional theory (DFT) calculations. The main stress was put on the derivatives with metals, which already found applications as coordination compounds in anti-tumor therapy (Ru, Pt, Pd, and Rh). The idea was to combine thei...

DNA-templated organic synthesis enables the translation of DNA sequences into synthetic small-molecule libraries suitable for in vitro selection. Previously, we described the DNA-templated multistep synthesis of a 13,824-membered small-molecule macrocycle library. Here, we report the discovery of small molecules that modulate the activity of kinase enzymes through the in vitro selection of this...

A concise two step synthesis of tetrazole containing macrocycles from readily accessible starting materials is presented. The first step comprises a chemoselective amidation of amino acid derived isocyanocarboxylicacid esters with unprotected symmetrical diamines to afford diverse α-isocyano-ω-amines. In the second step, the α-isocyano-ω-amines undergo an Ugi tetrazole reaction to close the mac...

The synthesis and characterization of some new binuclear copper (II) complexes, based on the use of large, pyrole-containing macrocycles, the so called "expanded porphyrins", [Cu2(macrocycle)]+4 is described. Electron Spin Resonance (ESR) studies indicate a weak "half-field line", which is characteristic of the Cu(II)-Cu(II) dimer, is observed at about 1600G. The obser...

The comparative study of the spectral-luminescent properties hydrophilic 21-thia-5,10,15,20-tetra-(4-sulfonatophenyl)-porphyrin and 5,10,15,20-tetra-(4-sulfonatophenyl)-porphyrin is carried out in solutions at 293 K. peculiarities halochromic effects have been revealed for first time, which were due to replacement pyrrole ring by thiophene macrocycle. It found that multicenter interactions&#x0D...

The spectroscopic properties of a chiral boronic acid based resorcinarene macrocycle employed for chiral analysis were investigated. Specifically, the emission and excitation characteristics of tetraarylboronate resorcinarene macrocycle (TBRM) and its quantum yield were evaluated. The chiral selector TBRM was investigated as a chiral reagent for the enantiomeric discrimination of amino acids us...

Tetraphenylethene (TPE) with aggregation-induced emission (AIE) behavior as a popular backbone is applied widely in the construction of functional supramolecular systems. In this work, a TPE-based linear molecule having amide and amine units is synthesized. Its ammonium template is used to construct the N-hetero crown ether-based [2]rotaxane by the template-directed clipping approach. Their str...