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The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution

We report a combined computational and experimental study to investigate the influence of the solvent on the electronic and molecular structure of the bis-triazinyl-pyridine (BTP) ligand. Experimental measurements and quantum-chemical calculations using geometries from molecular dynamics simulations...

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Bibliographic Details
Main Authors: Trumm, Michael (Author) , Koke, Carsten (Author) , Maiwald, Martin M. (Author) , Skerencak-Frech, Andrej (Author) , Panak, Petra (Author)
Format: Article (Journal)
Language:English
Published: 2018
In: Molecular physics
Year: 2017, Volume: 116, Issue: 4, Pages: 507-514
ISSN:1362-3028
DOI:10.1080/00268976.2017.1406163
Online Access:Verlag, Volltext: https://doi.org/10.1080/00268976.2017.1406163
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Author Notes:Michael Trumm, Christian Adam, Carsten Koke, Martin Maiwald, Sebastian Höfener, Andrej Skerencak-Frech, Petra J. Panak and Bernd Schimmelpfennig
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Summary:We report a combined computational and experimental study to investigate the influence of the solvent on the electronic and molecular structure of the bis-triazinyl-pyridine (BTP) ligand. Experimental measurements and quantum-chemical calculations using geometries from molecular dynamics simulations in different solvent methanol/water mixtures reveal a change in the UV/vis absorption spectra for the investigated BTP compound. This change is investigated further using nuclear magnetic resonance (NMR) techniques, both experimental and computational, to gain insight to ligand conformation. Comparison of experimental and computational results enables the analysis of relevant BTP conformers, which cannot be accessed using experimental measurements alone. Based on this approach, we conclude that the BTP ligands change conformation with decreasing solvent polarity to maximise the lipophilic accessible surface - a concept which is transferrable to various classes of compounds.
Item Description:First online: 05 Dec 2017
Gesehen am 05.06.2019
Published online: 05 Dec 2017
Physical Description:Online Resource
ISSN:1362-3028
DOI:10.1080/00268976.2017.1406163

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