Tuning Glutamine Binding Modes in Gd‐DOTA‐Based Probes for an Improved MRI Visualization of Tumor Cells

Three new magnetic resonance imaging probes that target glutamine transporters have been synthesized. They consist of a Gd‐DOTA‐monoamide moiety (DOTA=1,4,7,10‐tetraazacyclododecane‐1,4,7,10‐tetraacetic acid) linked through a six carbon atom chain to a vector represented by a glutamine residue bound through α‐carboxylic, γ‐carboxamidic, or α‐amino functionalities. Their uptake by HTC (rat hepatocarcinoma) and healthy rat hepatocytes has shown that the system containing the glutamine vector bound through the α‐carboxylic group displays a markedly higher affinity for tumor cells. The observed behavior is rationalized in terms of the exploitation of an additional glutamine transporter active in hepatic tumor cells.     

Lattice-dynamical calculations for fluorene,carbazole, dibenzofuran and dibenzothiophen

For crystalline fluorene, carbazole, dibenzofuran and dibenzothiophen several properties have been calculated using semi-empirical atom-atom potentials Calculated geometrical parameters, Raman-active lattice frequencies, enthalpies of sublimation and crystallographic temperature factors agree with observed values. However, except for dibenzothiophen, infrared-active lattice frequencies are not consistent with any potential so far tried     

An extended hückel study of adsorption of acetylene on Pt(111)

The parameterization of Extended Hückel MO Theory for the study of the interactions between hydrocarbons and Pt is analysed in detail. Single-ζ and double-ζ d functions of variable diffuseness are tested. The stability of acetylene and many molecular fragments and atoms on the surface is discussed in terms of binding energies and hydrocarbon—surface bond stretching force constants. Pt…H non-bonded repulsions are seen to be relevant, and a formula is proposed to describe these interactions. The metal is shown to offer a large catalytic effect in the reactions of rearrangement of acetylene, and, depending on the temperature and the availability of free hydrogen, H₃CC or H₃CCH are shown to be the most likely surface species. The geometries of adsorption compare rather favourably with LEED intensity studies. The use of EHT in the calculation of density of states curves and electronic spectra is discussed.     

The structure of hydrogen adsorbed on Ni(111) at low temperature by leed intensity analysis

Observed and calculated LEED intensity spectra for the p(2 × 2) pattern given by the adsorption of hydrogen on Ni(111) at 173 K are reported. Among the several model geometries tried that with the hydrogen atoms adsorbed in one of the two possible hollow sites seems to be the most probable.     

Ab initio calculations including solvent effects of the structure of pyrazine, 4-nitropyridine and dicyanobenzenes ion pairs

The potential surfaces of pyrazine, 4-nitropyridine, 1,2-, 1,3-, 1,4- dicyanobenzene radical anions have been calculated within theab initio and electrostatic molecular potential formalism, including the effect of the solvent. These potential surfaces suggest models of ion pairs with alkali cations, which are in agreement with those deduced from related ESR spectra.