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Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
Author(s) -
Castro Maria Ana,
Roitberg Adrian E.,
Cukiernik Fabio D.
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23254
Subject(s) - parametrization (atmospheric modeling) , force field (fiction) , mmx , polymer , chemistry , molecular dynamics , computational chemistry , molecular mechanics , field (mathematics) , chemical physics , materials science , physics , organic chemistry , quantum mechanics , computer science , mathematics , radiative transfer , operating system , pure mathematics
A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru 2 (O 2 CR eq ) 4 L ax ) (eq = equatorial group containing aliphatic chains, L ax = 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.