Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type

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 quant...

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Autores principales:	Castro, M.A., Roitberg, A.E., Cukiernik, F.D.
Formato:	JOUR
Materias:	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 Quantum Theory
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01928651_v34_n15_p1283_Castro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_01928651_v34_n15_p1283_Castro
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spelling	todo:paper_01928651_v34_n15_p1283_Castro2023-10-03T15:09:10Z Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type Castro, M.A. Roitberg, A.E. Cukiernik, F.D. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01928651_v34_n15_p1283_Castro
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 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
topic_facet	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
description	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.
format	JOUR
author	Castro, M.A. Roitberg, A.E. Cukiernik, F.D.
author_facet	Castro, M.A. Roitberg, A.E. Cukiernik, F.D.
author_sort	Castro, M.A.
title	Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
title_short	Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
title_full	Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
title_fullStr	Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
title_full_unstemmed	Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type
title_sort	simulation of mesogenic diruthenium tetracarboxylates: development of a force field for coordination polymers of the mmx type
url	http://hdl.handle.net/20.500.12110/paper_01928651_v34_n15_p1283_Castro
work_keys_str_mv	AT castroma simulationofmesogenicdirutheniumtetracarboxylatesdevelopmentofaforcefieldforcoordinationpolymersofthemmxtype AT roitbergae simulationofmesogenicdirutheniumtetracarboxylatesdevelopmentofaforcefieldforcoordinationpolymersofthemmxtype AT cukiernikfd simulationofmesogenicdirutheniumtetracarboxylatesdevelopmentofaforcefieldforcoordinationpolymersofthemmxtype
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Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type

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