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Influence of Solute-Solvent Hydrogen Bonding on Intramolecular Magnetic Exchange Interaction in Aminoxyl Diradicals: A QM/MM Broken-Symmetry DFT Study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2009 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 113, no 16, 5545-5548 p.Article in journal (Refereed) Published
Abstract [en]

We have investigated the effect of nitroxide radical-water hydrogen bonding (NO center dot center dot center dot center dot H2O) on the intramolecular magnetic exchange interaction (J) for biologically relevant aminoxyl diradicals. We adopt a combination of broken-symmetry density functional theory and the quantum mechanics/molecular mechanics (QM/MM) approach. We find that the presence of hydrogen bonding reorients the radical spin density on -NO center dot. This phenomenon reduces the effective distance between the two interacting localized spin centers that eventually increases the intramolecular magnetic exchange interaction. We have also investigated the functional variation of the magnetic exchange interaction, using various GGA (BLYP, PBE, HCTH407), meta-GGA (TPSS, VXSC), and hybrid (O3LYP, B3LYP, B3P86, B3PW91, and PBE0) functionals.

Place, publisher, year, edition, pages
2009. Vol. 113, no 16, 5545-5548 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-129119DOI: 10.1021/jp901922jISI: 000265269100026OAI: oai:DiVA.org:uu-129119DiVA: diva2:337681
Available from: 2010-08-09 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Oppeneer, Peter M.

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