title: Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type.
abstract: A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru2 (O2CReq )4 Lax) (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.
authors: INQUIMAE, Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón II, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina.
authors: Maria Ana
authors: MA
authors: Castro
authors: Adrian E
authors: AE
authors: Roitberg
authors: Fabio D
authors: FD
authors: Cukiernik
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*
chemical_list: D002264:Carboxylic Acids; D009942:Organometallic Compounds; D011108:Polymers; D012428:Ruthenium