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Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
PDC, Roy. Inst. of Technology, SE-100 44, Stockholm, Sweden.
2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 338, no 4-6, 407-413 p.Article in journal (Refereed) Published
Abstract [en]

Hydrogen bonding effects on the electron paramagnetic resonance (EPR) g-tensor of a nitroxide spin label was investigated by quantum chemical calculations. The restricted open-shell Hartree-Fock (ROHF) linear response method with the atomic mean field approximation (AMFI) was used in the calculations. The results show that hydrogen bonding reduces the g-tensor component directed along the NO bond, gxx. This decrease is traced to higher excitation energy and lower spin-orbit coupling and angular momentum matrix elements for the n-p* excitation. The calculations show that the g-tensor is practically invariable when hydrogen bonding was modeled with methanol instead of water. © 2001 Elsevier Science B.V.

Place, publisher, year, edition, pages
2001. Vol. 338, no 4-6, 407-413 p.
National Category
Engineering and Technology
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URN: urn:nbn:se:liu:diva-47406DOI: 10.1016/S0009-2614(01)00311-6OAI: oai:DiVA.org:liu-47406DiVA: diva2:268302
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Engstrom, MariaOwenius, Rikard

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