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Abstract:

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.

Registro:

Documento: Artículo
Título:Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
Autor:Castro, M.A.; Roitberg, A.E.; Cukiernik, F.D.
Filiación:INQUIMAE, Departamento de Química Inorgánica, Analítica y Química Física, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina
Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL 32611, United States
Palabras clave:atomistic simulations; force field; liquid crystals; MMX polymers; ruthenium carboxylates; Atomistic simulations; Classical molecular mechanics; Coordination Polymers; Experimental datum; Force fields; Liquid crystalline compounds; Long aliphatic chain; Quantum calculation; Carboxylation; Liquid crystals; Ruthenium; Polymers; carboxylic acid; organometallic compound; polymer; ruthenium; article; chemical structure; chemistry; quantum theory; Carboxylic Acids; Molecular Structure; Organometallic Compounds; Polymers; Quantum Theory; Ruthenium
Año:2013
Volumen:34
Número:15
Página de inicio:1283
Página de fin:1290
DOI: http://dx.doi.org/10.1002/jcc.23254
Título revista:Journal of Computational Chemistry
Título revista abreviado:J. Comput. Chem.
ISSN:01928651
CODEN:JCCHD
CAS:ruthenium, 7440-18-8; Carboxylic Acids; Organometallic Compounds; Polymers; Ruthenium, 7UI0TKC3U5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v34_n15_p1283_Castro

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Citas:

---------- APA ----------
Castro, M.A., Roitberg, A.E. & Cukiernik, F.D. (2013) . Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. Journal of Computational Chemistry, 34(15), 1283-1290.
http://dx.doi.org/10.1002/jcc.23254
---------- CHICAGO ----------
Castro, M.A., Roitberg, A.E., Cukiernik, F.D. "Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type" . Journal of Computational Chemistry 34, no. 15 (2013) : 1283-1290.
http://dx.doi.org/10.1002/jcc.23254
---------- MLA ----------
Castro, M.A., Roitberg, A.E., Cukiernik, F.D. "Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type" . Journal of Computational Chemistry, vol. 34, no. 15, 2013, pp. 1283-1290.
http://dx.doi.org/10.1002/jcc.23254
---------- VANCOUVER ----------
Castro, M.A., Roitberg, A.E., Cukiernik, F.D. Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. J. Comput. Chem. 2013;34(15):1283-1290.
http://dx.doi.org/10.1002/jcc.23254