Jake M. Seymour

Element-Specific Donor Numbers for Anions

Lewis G. Parker, Frances K. Towers Tompkins, Jake M. Seymour, Ekaterina Gousseva et autres

Anion interactions with cations/molecules are crucial across chemistry and biology: in battery electrolytes, synthesis, atmospheric processes, and protein denaturation. Selecting the optimum anion represents an immense challenge, as anion interactions are diverse and complex. Descriptors are needed that quantitatively capture the ability …

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Determining structure and Zn-specific Lewis acid-base descriptors for diorganozincs in non-coordinating solvents using X-ray spectroscopy

Lewis G. Parker, Frances K. Towers Tompkins, Jake M. Seymour, Najaat Alblewi et autres

Abstract Diorganozinc reagents (ZnR2, e.g. R = Et, Ph, C6F5) are widely used as Lewis acid catalysts or Lewis base reagents in their own right. However, descriptors for predicting the influence of the R substituent on ZnR2 Lewis acidity/basicity are very sparse. …

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d 10 s 2 Post-Transition Metal Anions: Identifying and Analyzing Their Dual-Mode Lewis Basicity

Jake M. Seymour, Ekaterina Gousseva, Lewis G. Parker, Frances K. Towers Tompkins et autres

High Resolution Image Download MS PowerPoint Slide Liquid-phase d 10 s 2 post-transition metal anions, such as [SnCl 3 ] −, appear in a range of applications with a focus on catalysis and material preparation. However, little is known about their electronic …

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Efficient prediction of the local electronic structure of ionic liquids from low-cost calculations

Frances K. Towers Tompkins, Lewis G. Parker, Richard M. Fogarty, Jake M. Seymour et autres

(core), thus giving the possibility to efficiently predict local electronic structure and understand electrostatic interactions at the atomic scale. We demonstrate the ability of the lone-ion SMD method to predict the speciation of halometallate anions in ILs.

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Anion-Dependent Strength Scale of Interactions in Ionic Liquids from X-ray Photoelectron Spectroscopy, Ab Initio Molecular Dynamics, and Density Functional Theory

Ekaterina Gousseva, Frances K. Towers Tompkins, Jake M. Seymour, Lewis G. Parker et autres

Using a combination of experiments and calculations, we have gained new insights into the nature of anion-cation interactions in ionic liquids (ILs). An X-ray photoelectron spectroscopy (XPS)-derived anion-dependent electrostatic interaction strength scale, determined using XPS core-level binding energies for IL cations, is …

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Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations

Jake M. Seymour, Ekaterina Gousseva, Frances K. Towers Tompkins, Lewis G. Parker et autres

up to 0.67. Caution is advised when using differences in calculated total energies obtained from DFT to judge halozincate anion speciation, even when the SMD was employed, as predictions based on total energy differences did not always match the findings from the …

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Controlling and predicting alkyl-onium electronic structure

Frances K. Towers Tompkins, Lewis G. Parker, Richard M. Fogarty, Jake M. Seymour et autres

X-ray photoelectron spectroscopy (XPS) and ab initio calculations show that fully alkylated onium cation electronic structure can be tuned using both the alkyl chains (methyl versus longer alkyl chains) and the central onium atom.

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Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate

Ekaterina Gousseva, Scott D. Midgley, Jake M. Seymour, Robert Seidel et autres

Im][SCN] ionic liquid was studied using ab initio molecular dynamics, and results were compared against previously published and new experimental X-ray photoelectron spectroscopy (XPS) data. The long-held assumption that initial-state effects in XPS dominate the measured binding energies is proven correct, which …

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Heteroatom modified polymer immobilized ionic liquid stabilized ruthenium nanoparticles: Efficient catalysts for the hydrolytic evolution of hydrogen from sodium borohydride

Reece Paterson, Adhwa A. Alharbi, Corinne Wills, Casey Dixon et autres

Ruthenium nanoparticles stabilised by polymer immobilized ionic liquids catalyse the hydrolytic release of hydrogen from sodium borohydride. The composition of the polymer influences performance and ruthenium nanoparticles stabilised by an amine-decorated imidazolium-based polymer immobilised ionic liquid ([email protected]2-PIILS) was the most efficient …

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Resonant X-ray photoelectron spectroscopy: identification of atomic contributions to valence states

Jake M. Seymour, Ekaterina Gousseva, Roger A. Bennett, Alexander I. Large et autres

Valence electronic structure is crucial for understanding and predicting reactivity. Valence non-resonant X-ray photoelectron spectroscopy (NRXPS) provides a direct method for probing the overall valence electronic structure. However, it is often difficult to separate the varying contributions to NRXPS; for example, contributions …

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Heteroatom Modified Polymer Immobilized Ionic Liquid Stabilized Ruthenium Nanoparticles: Efficient Catalysts for the Hydrolytic Evolution of Hydrogen from Sodium Borohydride*

Simon Doherty, Reece Paterson, Adhwa A. Alharbi, Corinne Wills et autres

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Efficient Hydrolytic Hydrogen Evolution from Sodium Borohydride Catalyzed by Polymer Immobilized Ionic Liquid‐Stabilized Platinum Nanoparticles

Simon Doherty, Julian G. Knight, Hussam Y. Alharbi, Reece Paterson et autres

Abstract Platinum nanoparticles stabilized by imidazolium‐based phosphine‐decorated Polymer Immobilized Ionic Liquids (PPh2‐PIIL) catalyze the hydrolytic evolution of hydrogen from sodium borohydride with remarkable efficiency, under mild conditions. The composition of the polymer influences efficiency with the catalyst based on a polyethylene glycol …

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