Notes

Cytochrome OmcS just isn't required for extracellular electron transfer through conductive pili in Geobacter sulfurreducens tension KN400.
Herein, detailed synthesis and spectroscopic information of the prepared compounds are reported.The synthesis of two new hexadentate potentially tetra-anionic acyclic chelators, an N2O4-donor bis(semicarbazone) (H4bsc) and an N2O2S2-donor bis(thiosemicarbazone) (H4btsc), is described. Coordination reactions of the ligands with gallium and indium precursors were investigated and yielded the complexes [Ga(Hbsc)] (1) and [In(Hbtsc)] (2), respectively. Ligands and complexes structures were confirmed by several techniques, including FTIR, NMR (1H, 13C, COSY, HSQC), ESI(+)-MS and single crystal X-ray diffraction analysis. The radioactive congeners [67Ga(Hbsc)] (1*) and [111In(Hbtsc)] (2*) were also synthesized and their radiolabeling yield and radiochemical purity were certified by HPLC and ITLC analyses. Biodistribution assays in groups of CD-1 mice showed a high uptake of both radiocomplexes in liver and intestine where 1* presented higher retention. In vitro and in vivo assays revealed higher stability of 1* compared with 2*, namely in the blood. The results suggest that radiocomplex 1* is a candidate for further investigation as it could be prepared in high yields (>95%), at low temperature (20-25 °C) and at fast reaction time (15 min), which are very desirable synthesis conditions for potential new radiopharmaceuticals.The sterically encumbered cyclopentadienyl ligand 1,2,4-(Me3C)3C5H2 (Cp''') was used to stabilize efficiently the main group metals of Al, Ga, In, Ge and Sn, respectively. The σ-bonded gallium compounds [η1-Cp'''Ga(μ-X)X]2 (X = Cl, 2; X = I, 3) and indium compound [η1-Cp'''In(μ-Br)nBu]2 (7) exhibit dimers through halogen bridges. Reduction of 2 with 2 equivalents of KC8 leads almost to the same amount of η1-Cp'''Ga(THF)Cl2 (4) and η5-Cp'''Ga (5), respectively. The exception is compound 5, which is obtained by reducing 2 or 3 with 4 equivalents of KC8. Compound 5 as Lewis base reacts with GaI3 readily forming the Lewis acid-base adduct product η5-Cp'''Ga → GaI3 (6). Moreover, compounds with the Cp''' ligand stabilize heavier low-valent group 14 elements for example [η5-Cp'''EII]+[EIICl3]- (E = Ge 8, Sn 9), which are π-bonded ionic compounds that possess a low-valent cation and an anion. In the cation of [η5-Cp'''EII]+, the Cp''' ligand adopts an η5-coordination mode with germanium and tin, respectively, which present half-sandwich complexes. find more While the EII fragment interacts with five π electrons from the Cp''' unit to generate an electron-octet arrangement at the respective element. All new reported structures are comparing well with the corresponding compounds containing the pentamethylcyclopentadienyl (Cp*) ligand.The bismuth dichloride complex (WCA-IDipp)BiCl2, which bears an anionic N-heterocyclic carbene ligand with a weakly coordinating borate moiety (WCA-IDipp, WCA = B(C6F5)3, IDipp = 1,3-bis(2,6-diisopropylphenyl)imidazolin-2-ylidene), was prepared by salt metathesis reaction between BiCl3 and the lithium salt (WCA-IDipp)Li·toluene. Subsequent two-electron reduction with 1,4-bis(trimethylsilyl)-1,4-dihydropyrazine afforded the dibismuthene (WCA-IDipp)2Bi2, which displays a bismuth-bismuth double bond.The excitation functions (reaction cross-section as a function of collision energy) of the F + HD(v = 0, 1; j = 0, 1) benchmark system have been calculated in the 0.01-6 meV collision energy interval using a time-independent hyperspherical quantum dynamics methodology. Special attention has been paid to orbiting resonances, which bring about detailed information on the three-atom interaction during the reactive encounter. The location of the resonances depends on the rovibrational state of the reactants HD(v,j), but is the same for the two product channels HF + D and DF + H, as expected for these resonances that are linked to the van der Waals well at the entrance. The resonance intensities depend both on the entrance and on the exit channels. The peak intensities for the HF + D channel are systematically larger than those for DF + H. Vibrational excitation leads to an increase of the peak intensity by more than an order of magnitude, but rotational excitation has a less drastic effect. It deceases the resonance intensity of the F + HD(v = 1) reaction, but increases somewhat that of F + HD(v = 0). Polarization of the rotational angular momentum with respect to the initial velocity reveals intrinsic directional preferences in the F + HD(v = 0, 1; j = 1) reactions that are manifested in the resonance patterns. The helicities (Ω = 0, Ω = ±1) possible for j = 1 contribute to the resonances, but that from Ω± 1 is, in general, dominant and in some cases exclusive. It corresponds to a preferential alignment of the HD internuclear axis perpendicular to the initial direction of approach and, thus, to side-on collisions. This work also shows that external preparation of the reactants, following the intrinsic preferences, would allow the enhancement or reduction of specific resonance features, and would be of great help for their eventual experimental detection.Spectroscopic properties such as equilibrium distances, vibrational constants, rotational constants, dissociation energies, and excitation energies are calculated for nine heteronuclear diatomic molecules (PH, NF, NH, NO, CS, AlF, ClF, BeO and CF) using an interactive pair model (PNOF7s), that has been generalized for spin multiplet states, and its second order perturbation variant, NOF-MP2, which was also generalized for multiplets. The results obtained are compared with Complete Active Space (CASSCF) and Complete Active Space Perturbation Theory (CASPT2). It is shown that the potential energy curves provided by the PNOF functional for open shell diatomic molecules are in acceptable agreement with those from CASSCF and CASPT2. The spectroscopic constants depending at most on the second derivative of the potential energy are in good agreement with experiment, while those requiring the evaluation of the third and fourth derivatives show larger deviations from experiment and from those predicted by CASPT2. Thus, it is shown that the PNOF functional extension to multiplets is an alternative approach in predicting spectroscopic constants of molecules where static correlation plays an important role, like the open shell heteronuclear diatomic molecules studied in this work.
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