Ab initio calculations and X-ray structure determinations of dichloro(O-O′-O″-1,3,5-cyclohexanetriol)copper(II) and bis(O-O′-O″-1,3,5-hexanetriol)nickel(II)
Inorganica Chimica Acta(1999)
摘要
The structures of CuC6H12O3Cl2, (I) and NiC12H24O6Cl2, (II) were determined using X-ray single crystal methods and Hartree–Fock SCF calculations. The copper(II) ion is coordinated to the three oxygen atoms of the cyclohexanetriol ligand and two chloride ions in a slightly distorted trigonal bipyramidal arrangement. One chloride ion and one of the three triol oxygen atoms occupy axial positions and the remaining two oxygen atoms and the second chloride ion occupy equatorial positions. In the nickel compound the two triol molecules act as tridentate ligands forming an octahedral complex ion with the chloride ions serving as counter ions.
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关键词
Crystal structures,Ab initio calculations,Copper complexes,Nickel complexes,Triol complexes
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