skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
 [1]
  1. Los Alamos National Lab., NM (United States)
Publication Date:
OSTI Identifier:
6109875
Resource Type:
Journal Article
Journal Name:
Inorganic Chemistry; (United States)
Additional Journal Information:
Journal Volume: 30:14; Journal ID: ISSN 0020-1669
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Hay, B P. Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions. United States: N. p., 1991. Web. doi:10.1021/ic00014a011.
Hay, B P. Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions. United States. https://doi.org/10.1021/ic00014a011
Hay, B P. 1991. "Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions". United States. https://doi.org/10.1021/ic00014a011.
@article{osti_6109875,
title = {Extension of molecular mechanics to high-coordinate metal complexes. Calculation of the structures of aqua and nitrato complexes of lanthanide(III) metal ions},
author = {Hay, B P},
abstractNote = {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.},
doi = {10.1021/ic00014a011},
url = {https://www.osti.gov/biblio/6109875}, journal = {Inorganic Chemistry; (United States)},
issn = {0020-1669},
number = ,
volume = 30:14,
place = {United States},
year = {Wed Jul 10 00:00:00 EDT 1991},
month = {Wed Jul 10 00:00:00 EDT 1991}
}