A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water
Bikramjit Sharma, Van Anh Tran, Tim Pongratz, Laura Galazzo, Irina F. Zhurko, Enrica Bordignon, Stefan M. Kast, Frank Neese, Dominik Marx
Abstract
parameter for HMI in aqueous solution at 300 K and 1 bar that is in good agreement with the experimentally determined one. The developed computational strategy is general in the sense that it can be readily applied to other spin probes of similar molecular complexity, to aqueous solutions beyond ambient conditions, as well as to other solvents in the longer run.
Topics & Concepts
SolvationCoupled clusterDensity functional theoryChemistryElectron paramagnetic resonanceAb initioIsotropyImplicit solvationElectronic structureMolecular dynamicsPolarizabilityMolecular physicsAb initio quantum chemistry methodsComputational chemistryPhysicsMoleculeQuantum mechanicsOrganic chemistrySpectroscopy and Quantum Chemical StudiesPhotochemistry and Electron Transfer StudiesElectron Spin Resonance Studies