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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27021
|2 doi
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|a eng
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|a Kido, Kentaro
|e verfasserin
|4 aut
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|a Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution
|b Free-energy calculations by a combination of molecular-orbital theories and different solvent models
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|c 2023
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 06.01.2023
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|a Date Revised 11.01.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a Distribution of solvent molecules near transition-metal complex is key information to comprehend the functionality, reactivity, and so forth. However, polarizable continuum solvent models still are the standard and conventional partner of molecular-orbital (MO) calculations in the solution system including transition-metal complex. In this study, we investigate the conformation, hydration, and ligand substitution reaction between NO2 - and H2 O in aqueous solution for [Ru(NO)(OH)(NO2 )4 ]2- (A), [Ru(NO)(OH)(NO2 )3 (ONO)]2- (B), and [Ru(NO)(OH)(NO2 )3 (H2 O)]- (C) using a combination method of MO theories and a state-of-the-art molecular solvation technique (NI-MC-MOZ-SCF). A dominant species is found in the complex B conformers and, as expected, different between the solvent models, which reveals that molecular solvation beyond continuum media treatment are required for a reliable description of solvation near transition-metal complex. In the stability constant evaluation of ligand substitution reaction, an assumption that considers the direct association between the dissociated NO2 - and complex C is useful to obtain a reliable stability constant
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|a Journal Article
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|a free energy and multicenter molecular Ornstein-Zernike method
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|a hydration structure
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|a molecular-orbital calculation
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|a ruthenium nitrosyl
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1 |
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|a Kaneko, Masashi
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 4 vom: 05. Feb., Seite 546-558
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:44
|g year:2023
|g number:4
|g day:05
|g month:02
|g pages:546-558
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|u http://dx.doi.org/10.1002/jcc.27021
|3 Volltext
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