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We use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems w ...
The labile cobalt (II) complex [Co(TUF)2(Pic)2] with 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione (TUF) bidentate and 4-methylpyridine (Pic) monodentate ligands was studied by variable temp. (VT) 19F NMR from 184 to 312 K. In contrast to the solid state, ...
Electron-spin relaxation is one of the determining factors in the efficacy of MRI contrast agents. Of all the parameters involved in determining relaxivity it remains the least well understood, particularly as it relates to the structure of the complex. On ...
Enantioselective Rh-promoted activation and 1,4-positional swap of unactivated tetraorganosilanes, e.g., 1-ethyl-3-methyl-3-(2-(trimethylsilyl)phenyl)cyclobutanol (I) to give (1S,3S)-1-ethyl-3-methyl-3((trimethylsilyl)methyl)indanol (II). E.g., reaction of ...
Results of a theoretical study on the properties of Ir4 clusters in the gas–phase and on oxide surfaces are presented. The work is based on density functional theory (DFT) within the generalized gradient approximation (GGA) and ultrasoft pseudopotentials. ...
The polar phosphinyl carboxamide, 1'-(diphenylphosphino)-1-[N-(2-hydroxyethyl)carbamoyl]ferrocene [I; Z = null; (1)] , reacts readily with H2O2 and elemental S to give the corresponding phosphine oxide I [Z = O (2)] and phosphine sulfide I [Z = S (3)], res ...
The isomerization dynamics of five labile octahedral Co(II) compounds have been investigated by variable temperature and pressure 1H and 19F NMR spectroscopy in dichloromethane solution. The X-ray crystal structure of the two tris-chelates, [Co(HFA)2bpic] ...
Sacrificial bonds and hidden length in structural molecules and composites have been found to greatly increase the fracture toughness of biomaterials by providing a reversible, molecular-scale energy-dissipation mechanism. This mechanism relies on the ener ...
By addn. of an enantiomerically pure nitrile oxide to C70, four chiral isoxazolo[70]fullerene isomers were prepd. and isolated in pure state: two constitutional isomers resulting from addn. to one of the bonds radiating from the polar pentagons, and a cons ...
Substituted carboxyphthalocyanines (I), wherein both the tert-butyl and carboxyl groups located in the four isoindole rings are located independently in any of the four positions of the corresponding benzene ring of each isoindole ring, its regioisomers an ...
