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Computational modeling of complexes of penta‐ammine osmium (II) with aromatic ligands
Author(s) -
Trindle Carl,
Sacks Gavin,
Harman W. Dean
Publication year - 2003
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.10512
Subject(s) - osmium , chemistry , isomerization , pseudopotential , computational chemistry , reactivity (psychology) , ligand (biochemistry) , quantum chemistry , molecule , organic chemistry , catalysis , ruthenium , atomic physics , medicine , biochemistry , physics , alternative medicine , receptor , supramolecular chemistry , pathology
Complexation of aromatic species with penta‐ammine osmlium (II)[Os]has remarkable effects on their structure and reactivity. The η 2 ‐complexed dearomatized ligand can be encouraged to react in ways of great convenience in synthetic projects. We model the structure of complexes of [Os] with various descriptions of correlation and in various bases. The most satisfactory method for structures is a perturbation correlation corrected model (MP2) with a hybrid basis, 6‐31G* on all but osmium, and the LANL2DZ basis and associated pseudopotential for that heavy atom. A B3LYP/hybrid scheme seems to produce better estimates of binding and isomerization energies for a range of ligands, including hydrocarbons, heteroaromatics, and substituted benzenes. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003