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Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions

Abstract (Expand)

Time-dependent fluorescence spectroscopy has been used to demonstrate significant pH-dependent electrostatic effects on the kinetics and thermodynamics of hydrogen atom transfer between … 1-hydroxy-2,2,6,6-tetramethyl-4-piperidinecarboxylic acid (4-CT-H) and the profluorescent nitroxide {2,2,6,6-tetramethyl-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-1-piperidinyl}oxidanyl radical (PFN) in dichloromethane. This pH switching does not occur when 4-CT-H is replaced with a structurally analogous hydroxylamine that lacks an acid-base group, or when the polarity of the solvent is increased. These findings validate our recent theoretical predictions that electrostatic stabilisation of delocalised radicals is of functional significance in low polarity environments.

Authors: Marta Klinska, Leesa M. Smith, Ganna Gryn'ova, Martin G. Banwell, Michelle L. Coote

Date Published: 2015

Publication Type: Journal

Entropy-Driven Chain Effects on Ligation Chemistry

Abstract (Expand)

We report the investigation of fundamental entropic chain effects that enable the tuning of modular ligation chemistry – for example dynamic Diels–Alder (DA) reactions in materials applications – not … only classically via the chemistry of the applied reaction sites, but also via the physical and steric properties of the molecules that are being joined. Having a substantial impact on the reaction equilibrium of the reversible ligation chemistry, these effects are important when transferring reactions from small molecule studies to larger or other entropically very dissimilar systems. The effects on the DA equilibrium and thus the temperature dependent degree of debonding (%debond) of different cyclopentadienyl (di-)functional poly(meth-)acrylate backbones (poly(methyl methacrylate), poly(iso-butyl methacrylate), poly(tert-butyl methacrylate), poly(iso-butyl acrylate), poly(n-butyl acrylate), poly(tert-butyl acrylate), poly(methyl acrylate) and poly(isobornyl acrylate)), linked via a difunctional cyanodithioester (CDTE) were examined via high temperature (HT) NMR spectroscopy as well as temperature dependent (TD) SEC measurements. A significant impact of not only chain mass and length with a difference in the degree of debonding of up to 30% for different lengths of macromonomers of the same polymer type but – remarkably – as well the chain stiffness with a difference in bonding degrees of nearly 20% for isomeric poly(butyl acrylates) is found. The results were predicted, reproduced and interpreted via quantum chemical calculations, leading to a better understanding of the underlying entropic principles.

Authors: Kai Pahnke, Josef Brandt, Ganna Gryn'ova, Peter Lindner, Ralf Schweins, Friedrich Georg Schmidt, Albena Lederer, Michelle L. Coote, Christopher Barner-Kowollik

Date Published: 2015

Publication Type: Journal

Docking of DNA duplexes on a gold surface

Abstract

Not specified

Authors: Marta Rosa, Daria B. Kokh, Stefano Corni, Rebecca Wadet, Rosa Di Felice

Date Published: 2015

Publication Type: Journal

Molecular simulations reveal that the long range fluctuations of human DPP III change upon ligand binding

Abstract

Not specified

Authors: A. Tomić, M. Berynskyy, R. C. Wade, S. Tomić

Date Published: 2015

Publication Type: Journal

Macromolecular Interactions: in silico prediction of the structures of complexes between proteins

Abstract

Not specified

Author: Michael Berinski

Date Published: 2015

Publication Type: Doctoral Thesis

Methods to Compute and Investigate Drug Binding Kinetics

Abstract

Not specified

Author: Gaurav Kumar Ganotra

Date Published: 2015

Publication Type: Master's Thesis

Multiscale Simulations of Cytochrome P450 Systems

Abstract

Not specified

Author: Xiaofeng Yu

Date Published: 2015

Publication Type: Doctoral Thesis

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