Catherine Sutton

Self-catalyzed keto-enol tautomerization of malonic acid

CCR Sutton, CY Lim, G da Silva

Journal article  |  2020  |  International Journal of Quantum Chemistry

We demonstrate through quantum chemical calculations that the keto-enol tautomerization of malonic acid can be catalyzed by the tw..

Bonding of Aqueous Citrate with Zn2 and ZnO Nanoclusters: A Theoretical Study

Catherine CR Sutton, Gabriel da Silva, George V Franks

Journal article  |  2017  |  CHEMISTRYSELECT

To gain insight into how citrate bonds to ZnO, we have studied how aqueous citrate bonds to zinc cations (Zn2+) as well as zinc ox..

Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts

Catherine CR Sutton, Gabriel da Silva, George V Franks

Journal article  |  2015  |  CHEMISTRY-A EUROPEAN JOURNAL

A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be u..

Modeling the antisymmetric and symmetric stretching vibrational modes of aqueous carboxylate anions

Catherine CR Sutton, George V Franks, Gabriel da Silva

Journal article  |  2015  |  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The infrared spectra of six aqueous carboxylate anions have been calculated at the M05-2X/cc-pVTZ level of theory with the SMD sol..

First Principles pK(a) Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

Catherine CR Sutton, George V Franks, Gabriel da Silva

Journal article  |  2012  |  JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous pK(a) values are calculated from first principles for a set of carboxylic acids using the SMD solvation model with various..