Issue 7, 2013

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.

Graphical abstract: EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology

Article information

Article type
Paper
Submitted
06 Nov 2012
Accepted
10 Dec 2012
First published
12 Dec 2012

Phys. Chem. Chem. Phys., 2013,15, 2427-2434

EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology

B. Frecus, Z. Rinkevicius, N. A. Murugan, O. Vahtras, J. Kongsted and H. Ågren, Phys. Chem. Chem. Phys., 2013, 15, 2427 DOI: 10.1039/C2CP43951D

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