Anne Strate
YOU?
Author Swipe
View article: How to Disentangle Cation and Anion Dynamics of Fully Protonated Ionic Liquids: A Fast Field Cycling NMR Case Study
How to Disentangle Cation and Anion Dynamics of Fully Protonated Ionic Liquids: A Fast Field Cycling NMR Case Study Open
The molecular dynamics of ionic liquids (ILs) can be probed using fast field cycling (FFC) NMR relaxometry. Conventionally, such studies focus on ILs where only one ionic species carries NMR‐active nuclei or on systems combining H nuclei o…
View article: Hydrogen-Bonding Motifs in Hydroxy-Functionalized Ionic Liquids
Hydrogen-Bonding Motifs in Hydroxy-Functionalized Ionic Liquids Open
The unique properties of ionic liquids (ILs) result from the tunable mélange of Coulomb interactions, hydrogen bonding, and dispersion interactions among the constituent ions. In hydroxy-functionalized ILs, local and directional hydrogen b…
View article: Beyond isotropic reorientation: probing anisotropic and internal motions in ionic liquids with fast field cycling NMR relaxometry and MD simulations
Beyond isotropic reorientation: probing anisotropic and internal motions in ionic liquids with fast field cycling NMR relaxometry and MD simulations Open
We investigate the rotational and translational dynamics of ionic liquids (ILs) through a combined approach utilizing fast field cycling nuclear magnetic resonance (FFC NMR) relaxometry and molecular dynamics (MD) simulations.
View article: When Theory Meets Experiment: What Does it Take to Accurately Predict $^1$H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?
When Theory Meets Experiment: What Does it Take to Accurately Predict $^1$H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory? Open
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectorie…
View article: Computing the Frequency-Dependent NMR Relaxation of $^1$H Nuclei in Liquid Water
Computing the Frequency-Dependent NMR Relaxation of $^1$H Nuclei in Liquid Water Open
It is the purpose of this paper to present a computational framework for reliably determining the frequency-dependent intermolecular and intramolecular NMR dipole-dipole relaxation rate of spin $1/2$ nuclei from MD simulations. The approac…
View article: Front Cover: Three in One: The Versatility of Hydrogen Bonding Interaction in Halide Salts with Hydroxy‐Functionalized Pyridinium Cations (ChemPhysChem 18/2021)
Front Cover: Three in One: The Versatility of Hydrogen Bonding Interaction in Halide Salts with Hydroxy‐Functionalized Pyridinium Cations (ChemPhysChem 18/2021) Open
The Front Cover shows one of the three types of hydrogen bonding observed in hydroxy-functionalized halide salts. Here, the halide anion forms a hydrogen bond to the hydroxy group and interacts with the ring system of the cation at the sam…
View article: Three in One: The Versatility of Hydrogen Bonding Interaction in Halide Salts with Hydroxy‐Functionalized Pyridinium Cations
Three in One: The Versatility of Hydrogen Bonding Interaction in Halide Salts with Hydroxy‐Functionalized Pyridinium Cations Open
The paradigm of supramolecular chemistry relies on the delicate balance of noncovalent forces. Here we present a systematic approach for controlling the structural versatility of halide salts by the nature of hydrogen bonding interactions.…
View article: Chain Length Dependence of Hydrogen Bond Linkages between Cationic Constituents in Hydroxy-Functionalized Ionic Liquids: Tracking Bulk Behavior to the Molecular Level with Cold Cluster Ion Spectroscopy
Chain Length Dependence of Hydrogen Bond Linkages between Cationic Constituents in Hydroxy-Functionalized Ionic Liquids: Tracking Bulk Behavior to the Molecular Level with Cold Cluster Ion Spectroscopy Open
Hydroxy functionalization of cations in ionic liquids (ILs) can lead to formation of contacts between their OH groups [so-called (c-c) interactions]. One class of these linkages involves cooperatively enhanced hydrogen bonds to anionic par…
View article: Cooperatively enhanced hydrogen bonds in ionic liquids: closing the loop with molecular mimics of hydroxy-functionalized cations
Cooperatively enhanced hydrogen bonds in ionic liquids: closing the loop with molecular mimics of hydroxy-functionalized cations Open
The combined experimental and theoretical approach for the gas and the liquid phases provides a quantitative understanding of the competition between differently H-bonded and charged constituents in liquids.
View article: Cover Feature: Like‐likes‐Like: Cooperative Hydrogen Bonding Overcomes Coulomb Repulsion in Cationic Clusters with Net Charges up to <i>Q</i>=+6<i>e</i> (ChemPhysChem 14/2018)
Cover Feature: Like‐likes‐Like: Cooperative Hydrogen Bonding Overcomes Coulomb Repulsion in Cationic Clusters with Net Charges up to <i>Q</i>=+6<i>e</i> (ChemPhysChem 14/2018) Open
The Cover Feature visualizes how hydrogen bonding can overcome Coulomb repulsion in clusters of like-charged ions. In their communication Ludwig et al. report kinetically stable cationic clusters with a high net charge up to Q=+6e. Despite…
View article: Like‐likes‐Like: Cooperative Hydrogen Bonding Overcomes Coulomb Repulsion in Cationic Clusters with Net Charges up to <i>Q</i>=+6<i>e</i>
Like‐likes‐Like: Cooperative Hydrogen Bonding Overcomes Coulomb Repulsion in Cationic Clusters with Net Charges up to <i>Q</i>=+6<i>e</i> Open
Quantum chemical calculations have been employed to study kinetically stable cationic clusters, wherein the monovalent cations are trapped by hydrogen bonding despite strongly repulsive electrostatic forces. We calculated linear and cyclic…
View article: CCDC 1540883: Experimental Crystal Structure Determination
CCDC 1540883: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …