INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Simulation of Mesogenic Diruthenium Tetracarboxylates: Development of a Force Field for Coordination Polymers of the MMX type
Autor/es:
CASTRO, MARIA ANA; ROITBERG, ADRIAN E.; CUKIERNIK, FABIO D.
Revista:
JOURNAL OF COMPUTATIONAL CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Lugar: New York; Año: 2013 vol. 34 p. 1283 - 1283
ISSN:
0192-8651
Resumen:
(Este artículo fue portada de la revista) 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, Lax¼ 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 satisgfactorily. 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 satisgfactorily. 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. VC 2013 Wiley Periodicals, Inc.