Document Detail


EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology.
MedLine Citation:
PMID:  23303199     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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:
Bogdan Frecus; Zilvinas Rinkevicius; N Arul Murugan; Olav Vahtras; Jacob Kongsted; Hans Agren
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-10
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry & Biology, SE-106 91 Stockholm, Sweden. bogdanf@theochem.kth.se.
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