The C-ethyl-2-methylresorcinarene (1) forms 1:1 in-cavity complexes with aromatic N,N'-dioxides, only if each of the aromatic rings has an N-O group. The structurally different C-shaped 2,2'-bipyridine N,N'-dioxide (2,2'-BiPyNO) and the linear rod-shaped 4,4'-bipyridine N,N'-dioxide (4,4'-BiPyNO) both form 1:1 in-cavity complexes with the host resorcinarene in C4v crown and C2v conformations, r...

The complexation of (3aR,7aR)-N-(3,5-bis(trifluoromethyl)phenyl)octahydro-2H-benzo[d]imidazol-2-imine (BTI), as a guest, to ethane-bridged bis(zinc octaethylporphyrin), bis(ZnOEP), host, has been studied by means ultraviolet-visible (UV-Vis) and circular dichroism (CD) absorption spectroscopies, single crystal X-ray diffraction, computational simulation. formation 1:2 host-guest complex was est...

EUDOC is a docking program that has successfully predicted small-molecule-bound protein complexes and identified drug leads from chemical databases. To expand the application of the EUDOC program to supramolecular chemistry, we tested its ability to reproduce crystal structures of small-molecule complexes. Of 161 selected crystal structures of small-molecule guest-host complexes, EUDOC reproduc...

Using a fully saturated linker, DPP [DPP ~ 1,3-di-(4-piperidyl)propane], a new CMCR-based (CMCR ~ C-methylcalix[4]resorcinarene) supramolecular complex incorporating benzil, CMCR-DPP-benzilEtOH-H2O, and a corresponding benzil-free analogue CMCR-DPP-3EtOH, have been synthesized. Comparison of the TDDFT energy levels and the experimental host-absorption and guest-emission spectra, confirms that t...

Potassium tribromide wrapped around polyethylene glycol ({K+PEG400}Br3-) was easily prepared by two step reaction of PEG400 with KBr followed by the addition of molecular bromine to give PEG embedded potassium tribromide as a dark viscous oil. The synthesized material was found to be an efficient, cost effective, environmentally benign and recyclable catalyst for the library synthesis of nitrog...

A new method is developed to enhance the gas separation properties of mixed matrix membranes (MMMs) by interior modification of an inorganic nano-porous particle. Ship-in-a-bottle (SIB), as a novel synthesis strategy, is considered to encapsulate a polyaza macrocyclic Ag-ligand complex into the zeolite Y, which is resulted in a new host-guest nano-composite. It is consequently incorporated into...

The host-guest complexation between an Alexa 488 labelled adamantane derivative and beta-cyclodextrin is studied by Fluorescence Correlation Spectroscopy (FCS). A 1:1 complex stoichiometry and a high association equilibrium constant of K = 5.2 x 10(4) M(-1) are obtained in aqueous solution at 25 degrees C and pH = 6. The necessary experimental conditions are discussed. FCS proves to be an excel...

The ants are extraordinary in having evolved many lineages that exploit closely related ant societies as social parasites, but social parasitism by distantly related ants is rare. Here we document the interaction dynamics among a Sericomyrmex fungus-growing ant host, a permanently associated parasitic guest ant of the genus Megalomyrmex, and a raiding agro-predator of the genus Gnamptogenys. We...

A protocol to determine the absolute configuration of alpha-chiral carboxylic acids based on a modified circular dichroic (CD) exciton chirality method has been developed. The protocol relies on a host-guest complexation mechanism: the chiral substrates are derivatized to give bifunctional amide conjugates ("guests") that form complexes with a dimeric magnesium porphyrin host, Mg-T (T stands fo...

Density functional theory (DFT) calculations with dispersion corrections elucidated the key factors for determining the arrangement of π-conjugated oligomers inside a carbon nanotube. The current study considered methyl-terminated terfurans as guests inside a host tube; the results were compared with those obtained in previous studies for methyl-terminated terthiophenes inside a nanotube. DFT c...