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Full Paper
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
Article first published online: 22 FEB 2013
DOI: 10.1002/jcc.23254
Copyright © 2013 Wiley Periodicals, Inc.
Additional Information
How to Cite
Castro, M. A., Roitberg, A. E. and Cukiernik, F. D. (2013), Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. J. Comput. Chem., 34: 1283–1290. doi: 10.1002/jcc.23254
Publication History
- Issue published online: 25 APR 2013
- Article first published online: 22 FEB 2013
- Manuscript Accepted: 20 JAN 2013
- Manuscript Revised: 17 JAN 2013
- Manuscript Received: 30 AUG 2012
Keywords:
- force field;
- ruthenium carboxylates;
- MMX polymers;
- atomistic simulations;
- liquid crystals
Abstract
A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru2(O2CReq)4Lax) (eq = equatorial group containing aliphatic chains, Lax= axial ligand), has been developed. New parameters extracted from experimental data and quantum calculations on short aliphatic chains model systems were included in the generalized AMBER force field. The proposed parametrization was evaluated using model systems with known structure, containing either short or long aliphatic chains; experimental results were reproduced satisfactorily. This modified force field, although in a preliminary stage, could then be applied to long chain liquid crystalline compounds. The resulting atomistic simulations allowed assessing the relative influence of the factors determining the CP conformation, determinant for the physical properties of these materials. © 2013 Wiley Periodicals, Inc.