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Proceedings Paper

Molecular mechanics calculations of 8-coordinate europium complexes
Author(s): T. B. Dubrovsky; Alexander V. Chudinov; Alexander P. Savitsky; Tatiana V. Timofeeva; Yu. T. Sturchkov
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Paper Abstract

Molecular mechanics calculations have been applied to the structure determination of 8- coordinate tris(1,3-diketonate) europium complexes and new Eu-chelating agents. We used the modified version of MM2 program to enable it to deal with atoms coordinated to as many as eight other atoms, and we have added europium parameters to the force field. Initial geometries for optimization were obtained from the reported crystal coordinates. In view of the dominance of steric effects on the geometry of the europium complexes we chose to eliminate the bending terms for all bond angles involving the europium as the central atom. Instead we allowed the specific inclusion of 1,3-nonbonded interaction between those atoms bound directly to the metal atom. Geometry optimization for three known europium complexes afforded structures that are in reasonable agreement with x-ray crystal structures.

Paper Details

Date Published: 18 May 1993
PDF: 8 pages
Proc. SPIE 1885, Advances in Fluorescence Sensing Technology, (18 May 1993); doi: 10.1117/12.144711
Show Author Affiliations
T. B. Dubrovsky, Bakh Institute of Biochemistry (Russia)
Alexander V. Chudinov, Bakh Institute of Biochemistry (Russia)
Alexander P. Savitsky, Bakh Institute of Biochemistry (Russia)
Tatiana V. Timofeeva, Nesmeyanov Institute of Organoelement Compounds (United States)
Yu. T. Sturchkov, Nesmeyanov Institute of Organoelement Compounds (Russia)

Published in SPIE Proceedings Vol. 1885:
Advances in Fluorescence Sensing Technology
Joseph R. Lakowicz; Richard B. Thompson, Editor(s)

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