Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study

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Title: Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study
Authors: Bandaru, Sateesh
English, Niall J.
MacElroy, J. M. Don
Permanent link: http://hdl.handle.net/10197/5214
Date: Apr-2014
Abstract: Classical and ab initio, density functional theory- and semiempirical-based molecular simulation, including molecular dynamics, have been carried out to compare and contrast the effect of explicit and implicit solvation representation of tetrahydrofuran (THF) solvent on the structural, energetic, and dynamical properties of a novel bifunctional arene ruthenium catalyst embedded therein. Particular scrutiny was afforded to hydrogen-bonding and energetic interactions with the THF liquid. It was found that the presence of explicit THF solvent molecules is required to capture an accurate picture of the catalyst's structural properties, particularly in view of the importance of hydrogen bonding with the surrounding THF molecules. This has implications for accurate modeling of the reactivity of the catalyst.
Funding Details: Science Foundation Ireland
Type of material: Journal Article
Publisher: Wiley
Copyright (published version): 2014 Wiley
Keywords: Molecular dynamics;Explicit solvation;Implicit solvation;Hydrogen-storage catalyst;RMSD
DOI: 10.1002/jcc.23514
Language: en
Status of Item: Peer reviewed
Appears in Collections:Chemical and Bioprocess Engineering Research Collection

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