Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions

Journal Article · Wed Jul 10 00:00:00 EDT 1991 · Inorganic Chemistry; (United States)

DOI:https://doi.org/10.1021/ic00014a011· OSTI ID:6109875

Hay, B P ^[1]

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1. Los Alamos National Lab., NM (United States)

Molecular mechanics methods have been used to calculate the diverse geometries found in 58 known structures of 8- to 12-coordinate aqua- and nitratolanthanide(III) complexes. A simple model based on the replacement of L-M-L bending interactions with nonbonded interactions between the ligand donor atoms and the use of harmonic M-L stretching potentials is shown to yield very reasonable geometric results. A method of structure specification for coordination compounds is presented that allows these calculations to be carried out by using the MM2 program without requiring any software modification. 52 refs., 9 figs., 7 tabs.

• OSTI ID: 6109875
• Journal Information: Inorganic Chemistry; (United States), Vol. 30:14; ISSN 0020-1669
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
LANTHANUM COMPLEXES
MOLECULAR STRUCTURE
NITROGEN COMPLEXES
AQUEOUS SOLUTIONS
EXPERIMENTAL DATA
STRUCTURAL MODELS
COMPLEXES
DATA
DISPERSIONS
INFORMATION
MIXTURES
NUMERICAL DATA
RARE EARTH COMPLEXES
SOLUTIONS
400201* - Chemical & Physicochemical Properties