A computational investigation has been carried out to elucidate the origin of the exclusive exo-selectivity in the Pd-catalyzed cyanoesterification of strained cyclic olefins, norbornene and norbornadiene. A hybrid density functional was selected for the level of theory with a triple-ζ quality basis set, which was proposed in an earlier study to provide an experimentally sound ground state elec...

The discovery of photoswitchable azobenzene-systems that undergo trans-to-cis photoisomerisation was a milestone in supramolecular chemistry. Such photoswitches have possible applications in data storage, stimuli responsive delivery systems, and molecular machines due to fast and selective switching. However, the light induced cis isomer of azobenzene is rather unstable and reverts thermally an...

The solid-state, low-temperature linkage isomerism in a series of five square planar group 10 phosphino nitro complexes have been investigated by a combination of photocrystallographic experiments, Raman spectroscopy and computer modelling. The factors influencing the reversible solid-state interconversion between the nitro and nitrito structural isomers have also been investigated, providing i...

Conjugated linoleic acid (CLA) is a collective term referring to the positional and geometric isomers of linoleic acid. This novel fatty acid has been shown to have a number of beneficial actions, including immunomodulatory, anticarcinogenic, and antiatherogenic eVects. Tight junctions of epithelial cells determine epithelial membrane integrity and selective paracellular permeability to ions an...

Merocyanine (MC) isomers that are formed after absorption of a UV photon by 1',3'-dihydro-1',3'-3'-trimethyl-6-nitrospiro[2H-1-benzopyran-2',2'-(2H)-indole] were studied. Several, predominantly TTC and TTT, merocyanine isomers are present in toluene solution ("T" and "C" indicate trans and cis conformations of the C-C bonds in the methine bridge). Excitation in the MC visible absorption band (a...

We describe convenient preparations of N,N′-dialkyl-1,3-propanedialdiminium chlorides, N,N′-dialkyl-1,3-propanedialdimines, and lithium N,N′-dialkyl-1,3-propanedialdiminates in which the alkyl groups are methyl, ethyl, isopropyl, or tert-butyl. For dialdiminium salts, N2C3 backbone is always trans-s-trans configuration. Three isomers present solution except for tert-butyl compound, only two pre...

Platinum-based anticancer drugs act therapeutically by forming DNA adducts, but suffer from severe toxicity and resistance problems, which have not been overcome in spite of decades of research. And yet defined chromatin targets have generally not been considered in the drug development process. Here we designed novel platinum-intercalator species to target a highly deformed DNA site near the n...

External electric fields (EEFs) have proven to be very efficient in catalysing chemical reactions, even those inaccessible via wet-chemical synthesis. At the single-molecule level, oriented EEFs been successfully used promote situ reactions absence of catalysts. Here, we elucidate effect an on structure and conductance a molecular junction. Employing scanning tunnelling microscopy break junctio...

The aminoalkylindoles (AAIs) are agonists at both the cannabinoid CB1 and CB2 receptors. To determine whether the s-trans or s-cis form of AAIs is their receptor-appropriate conformation, two pairs of rigid AAI analogues were studied. These rigid analogues are naphthylidene-substituted aminoalkylindenes that lack the carbonyl oxygen of the AAIs. Two pairs of (E)- and (Z)-naphthylidene indenes (...

NMR was used to investigate the reaction of cis- and trans-[RuCl(2)(DMSO)(4)] with the antiviral drug acyclovir, a guanine derivative containing the acyclic (2-hydroxo) ethoxymethyl pendant linked to N(9). Studies were performed in aqueous solutions at ambient temperature and at 37 ( degrees )C, and at various molar ratios. Both isomers yielded two compounds, a monoadduct and a bisadduct, the r...