J. Appl. Cryst.の発刊に際して

第12次 아시아ㆍ太平洋 矯政局長會議 參加記

Magnetic coupling constants (2J) of hydroxo- and alkoxo-bridged copper binuclear compounds have been evaluated to determine the accuracy of different density functional methods and to study the magnetic behavior of these compounds. Comparison between the calculated and experimental coupling constants for the complete structures of five compounds shows that the most successful computational strategy is the combination of the B3LYP method with the broken-symmetry approach. Calculations for model compounds of both families yield reasonable approximations to the values of magnetic coupling constants calculated for the full molecular structures. Our calculations show a correlation between the magnetic coupling constant and the Cu−O−Cu bridging angle and with the out-of-plane displacement of the hydroxo or alkoxo groups, in agreement with the experimental data. The counterions of the hydroxo-bridged complexes, when hydrogen bonded to the bridging hydroxo group, determine the extent of the out-of-plane displacem...

Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes

Zero-field splitting in metal complexes

Reference LCIB-ARTICLE-2007-010doi:10.1021/cr030726oView record in Web of Science Record created on 2007-02-14, modified on 2017-05-12

Inorganic and bioinorganic solvent exchange mechanisms.

.pi.-Arene Aqua Complexes of Cobalt, Rhodium, Iridium, and Ruthenium: Preparation, Structure, and Kinetics of Water Exchange and Water Substitution

The salen complexes ML (M II =Cu, Ni, Co) and the corresponding tetrahydrosalen complexes M[H 4 ]L (M II =Cu, Ni) were prepared and characterized by their vis absorption and EPR spectra, by their magnetic moments, and by cyclic voltammetry in acetonitrile

Comparative study on the coordination chemistry of cobalt(II), nickel(II), and copper(II) with derivatives of salen and tetrahydrosalen: metal-catalyzed oxidative dehydrogenation of the carbon-nitrogen bond in coordinated tetrahydrosalen

Copper(II) complexes with derivatives of salen and tetrahydrosalen: a spectroscopic, electrochemical and structural study

The structural and magnetic data of two angled trinuclear compounds, [Cu II 3 (2-CH 3 C 6 H 4 CO 2 ) 4 {(C 2 H 5 ) 2 -NC 2 H 4 O} 2 H 2 O], 3, and [Cu II 3 (C 6 H 5 CO 2 ) 4 {(C 2 H 5 ) 2 NC 2 H 4 0} 2 H 2 O], 6, are reported

Ferromagnetic exchange coupling and magneto-structural correlations in mixed-bridged trinuclear copper(II) complexes. Magnetic data and theoretical investigations and crystal structures of two angled CuII3 complexes

Syntheses and Properties of Nickel(I) and Nickel(II) Complexes of a Series of Macrocyclic N4 Ligands: Crystal Structures of C-RSSR-[NiIHTIM](ClO4), C-RSSR-[NiIIHTIM](ClO4)2, C-RRSS-[NiIIHTIM](ClO4)2, and [NiIITIM](ClO4)2 (HTIM = 2,3,9,10-Tetramethyl-1,4,8,11-tetraazacyclotetradecane, TIM = 2,3,9,10-Tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)

Helmut Paulus

Papers

.pi.-Arene Aqua Complexes of Cobalt, Rhodium, Iridium, and Ruthenium: Preparation, Structure, and Kinetics of Water Exchange and Water Substitution

Comparative study on the coordination chemistry of cobalt(II), nickel(II), and copper(II) with derivatives of salen and tetrahydrosalen: metal-catalyzed oxidative dehydrogenation of the carbon-nitrogen bond in coordinated tetrahydrosalen

Copper(II) complexes with derivatives of salen and tetrahydrosalen: a spectroscopic, electrochemical and structural study

Ferromagnetic exchange coupling and magneto-structural correlations in mixed-bridged trinuclear copper(II) complexes. Magnetic data and theoretical investigations and crystal structures of two angled CuII3 complexes