Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label
2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 338, no 06-apr, 407-413 p.Article in journal (Refereed) Published
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, g(xx). This decrease is traced to higher excitation energy and lower spin-orbit coupling and angular momentum matrix elements for the n-pi* excitation. The calculations show that the g-tensor is practically invariable when hydrogen bonding was modeled with methanol instead of water.
Place, publisher, year, edition, pages
2001. Vol. 338, no 06-apr, 407-413 p.
linear-response calculations, electronic g-factors, membranes, radicals
IdentifiersURN: urn:nbn:se:kth:diva-20605DOI: 10.1016/S0009-2614(01)00311-6ISI: 000168591800028OAI: oai:DiVA.org:kth-20605DiVA: diva2:339301
QC 201005252010-08-102010-08-10Bibliographically approved