title: EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology.
abstract: Encapsulation of spin-labels into "host" compounds, like cucurbit[n]urils or cyclodextrins, in solutions has profound effects on the EPR spin Hamiltonian parameters of the spin-labels. In this work we study the microscopic origin of the EPR spin Hamiltonian parameters of spin-labels enclosed in hydrophobic cavities. We focus on the dependence of the EPR properties of encapsulated spin-labels on the hydrogen bonding topologies that occur upon encapsulation, and quantize various contributions to these parameters according to specific hydrogen bonding patterns. The obtained results provide refined insight into the role of the hydrogen bonding induced encapsulation shifts of EPR spin Hamiltonian parameters in solvated "spin-label@host compound" complexes.
authors.affiliation: KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry & Biology, SE-106 91 Stockholm, Sweden. bogdanf@theochem.kth.se
authors.forename: Bogdan
authors.initials: B
authors.lastname: Frecus
authors.forename: Zilvinas
authors.initials: Z
authors.lastname: Rinkevicius
authors.forename: N Arul
authors.initials: NA
authors.lastname: Murugan
authors.forename: Olav
authors.initials: O
authors.lastname: Vahtras
authors.forename: Jacob
authors.initials: J
authors.lastname: Kongsted
authors.forename: Hans
authors.initials: H
authors.lastname: Ågren
mesh_terms: D003505:Cyclodextrins / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy; D006860:Hydrogen Bonding; D047028:Macrocyclic Compounds / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013113:Spin Labels; D014867:Water / Q000737:chemistry; D000099246:Cucurbit(n)urils
chemical_list: D003505:Cyclodextrins; D047028:Macrocyclic Compounds; D013113:Spin Labels; D014867:Water; D000099246:Cucurbit(n)urils