QM/MM modeling of the structures and properties of the β-diketonate–based lanthanide complexes
作者： A. V. Nemukhin , A. Yu. Rogachev , S. V. Konyukhov , A. V. Bochenkova , A. A. Granovsky
DOI: 10.1002/QUA.20412
关键词:
摘要: The structure and properties of the lanthanum lutetium -diketonates mixed Ln(dik)3 ligand complexes with o-phenantroline, Ln(dik)3Phen, are modeled by using quantum mechanical/molecular mechanical (QM/MM) technique universal force fields (UFF) in MM part. set parameters for UFF was adjusted to obtain adequate modeling structures. LnOO Ln(dik)3OPhen bond energies were estimated single-point calculations Becke's three-parameter functional Perdew-Wang correlational density theory. It is shown that decreasing series from nonbulky -diketonate ligands their branched analogs. introduction fluorinated substituents leads substantial increase energy. natural orbital analysis used characterization electronic complexes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem 104: 203-213,
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