Both (PNP)Re(H)(4) and (PNP)ReH(cyclooctyne) (PNP(i)(Pr) = ((i)Pr(2)PCH(2)SiMe(2))(2)N) react with alkylpyridines NC(5)H(4)R to give first (PNP)ReH(2)(eta(2)-pyridyl) and cyclooctene and then, when not sterically blocked, (PNP)Re(eta(2)-pyridyl)(2) and cyclooctane. The latter are shown by NMR, X-ray diffraction, and DFT calculations to have several energetically competitive isomeric structures ...

A phosphorus-containing hybrid porphyrin was successfully prepared via the BF3-promoted dehydrative condensation between sigma4-phosphatripyrrane and 2,5-bis[hydroxy(phenyl)methyl]thiophene. The NMR and UV-vis absorption spectra, electrochemical measurements, and DFT calculations revealed that the sigma3-P,N2,S-hybrid porphyrin exhibits high aromaticity as an 18pi-electron system in terms of bo...

(7)Li-(7)Li correlation MAS NMR spectroscopy, interpreted using periodic DFT including molecular dynamics conformational sampling of Li(+) sites, is employed to obtain the siting of Li(+) at exchangeable positions of ferrierites and the local structure of these Li(+) sites. The former is controlled by the Al siting in the zeolite framework.

The first example of an oligogermane, N(CH2CH2O)3Ge-Ge(SiMe3)3 (1), containing a hypercoordinate germanium atom was prepared and characterized by various methods (NMR, UV/vis, and X-ray analysis). The electronic structure of compound 1 was investigated via DFT calculations.

[Cu4(mu-dppm)4(mu4-eta1,eta2-C[triple bond]C-)]2+ has been shown by 31P and 1H NMR studies to undergo two fluxional processes in solution, the oscillation of the C[triple bond]C2- unit inside the copper rectangle and the flipping of the diphosphines, and this has been supported by DFT(B3LYP) calculations.

Abstract A recent Research Article in this journal by Matito and co‐workers claimed that none of the oxidation states a butadiyne‐linked six‐porphyrin nanoring exhibit global aromaticity or antiaromaticity. Here we show conclusion is incorrect. Experimental data from NMR spectroscopy for whole family nanorings provide strong evidence ring currents. The reveal these currents directly, without ne...

Six new Re(i) complexes of the general formula [ReCl(CO)3(4'-R-terpy-κ(2)N)] with 2,2':6',2''-terpyridine-based ligands have been synthesized and characterized by IR, NMR ((1)H and (13)C), UV-Vis spectroscopy and single crystal X-ray analysis. The luminescent properties of [ReCl(CO)3(4'-R-terpy-κ(2)N)] were studied in solution and solid state, at 298 and 77 K, respectively. To obtain detailed i...

NMR studies of (13)C/(12)C isotopic patterns in Cu(iii) intermediates and reaction products together with DFT calculations of possible reaction pathways indicate an intermolecular S(N)2 like substitution mechanism for ligand exchange reactions in square planar Cu(iii) complexes, which is proposed to be slow compared to reductive elimination at synthetic conditions.

The formation of 1-butyl-3-methylimidazolium-2-carboxylate in the mixture of CO(2) with 1-butyl-3-methylimidazolium acetate under mild conditions (298 K, 0.1 MPa) has been put in evidence in the liquid phase using Raman and infrared spectroscopy complemented by DFT calculations and NMR ((1)H, (13)C, (15)N) spectroscopy.