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QM/MM modeling of the structures and properties of the β‐diketonate–based lanthanide complexes
Author(s) -
Nemukhin A. V.,
Rogachev A. Yu.,
Konyukhov S. V.,
Bochenkova A. V.,
Granovsky A. A.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20412
Subject(s) - lutetium , density functional theory , chemistry , lanthanide , bond length , lanthanum , computational chemistry , crystallography , natural bond orbital , molecule , crystal structure , ion , organic chemistry , yttrium , oxide
The structure and properties of the lanthanum and lutetium β‐diketonates and mixed Ln(dik) 3 ligand complexes with o‐phenantroline, Ln(dik) 3 Phen, are modeled by using the quantum mechanical/molecular mechanical (QM/MM) technique with the universal force fields (UFF) in the MM part. The set of parameters for UFF was adjusted to obtain the adequate modeling of the structures. The LnO and Ln(dik) 3 Phen bond energies were estimated by using the single‐point calculations with Becke's three‐parameter functional with Perdew–Wang correlational functional density functional theory. It is shown that the LnO and Ln(dik) 3 Phen bond energies are decreasing in the series from nonbulky β‐diketonate ligands to their branched analogs. The introduction of the fluorinated substituents leads to substantial increase in bond energy. The natural bond orbital analysis was used for characterization of electronic structure of the complexes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005