Electron paramagnetic resonance structure investigation of copper complexation in a hemicarcerand

Article Abstract:

The double-bridged hemicarcerand [A,B-[(C[H.sub.2]OH).sub.2]-cavitand]-[(C[H.sub.2]NHC[H.sub.2]).sub.2])-cavitand] 23 (and several other related compounds) is synthesized by the condensation of the two complementary precursors followed by hydrolysis of the acetate groups. The results from DFT calculations are in accord with the electron paramagnetic resonance (EPR) results, and they have supported the coordination of the Cu(II) within the hemicarcerand cavity by four oxygen donor atoms.

Chemical synthesis, Condensation

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Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins

Article Abstract:

The studies of spin-density distribution, g tensors, and Cu and ligand hyperfine tensors for azurin model which establish a consistent computational protocol that provides a realistic description of the EPR parameters as probes of the spin-density distribution between metal and coordinated ligands in copper proteins is presented.

Spectra, Density functionals, Density functional theory, Copper compounds, Mechanical properties

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Pulse electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) investigation of N@C60 in polycrystalline C60

Article Abstract:

Issues concerning the experimentation on nitrogen atoms in C60 with the use of electron paramagnetic resonance and electron-nuclear double resonance are discussed.

Research and Development in the Physical, Engineering, and Life Sciences, Chemistry, Research, Chemical research, Chemistry, Physical and theoretical, Physical chemistry

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