Molecular mechanics calculations of 8-coordinate europium complexes

T. B. Dubrovsky; Alexander V. Chudinov; Alexander P. Savitsky; Tatiana V. Timofeeva; Yu. T. Sturchkov

doi:10.1117/12.144711

18 May 1993 Molecular mechanics calculations of 8-coordinate europium complexes

T. B. Dubrovsky, Alexander V. Chudinov, Alexander P. Savitsky, Tatiana V. Timofeeva, Yu. T. Sturchkov

Proceedings Volume 1885, Advances in Fluorescence Sensing Technology; (1993) https://doi.org/10.1117/12.144711
Event: OE/LASE'93: Optics, Electro-Optics, and Laser Applications in Scienceand Engineering, 1993, Los Angeles, CA, United States

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.

Citation Download Citation

T. B. Dubrovsky, Alexander V. Chudinov, Alexander P. Savitsky, Tatiana V. Timofeeva, and Yu. T. Sturchkov "Molecular mechanics calculations of 8-coordinate europium complexes", Proc. SPIE 1885, Advances in Fluorescence Sensing Technology, (18 May 1993); https://doi.org/10.1117/12.144711

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available