Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label

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 calculation...

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Bibliographic Details
Published in:Chemical physics letters 2001, Vol.338 (4), p.407-413
Main Authors: Engström, Maria, Owenius, Rikard, Vahtras, Olav
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Chemistry
Electron resonance and relaxation
electronic g-factors
Exact sciences and technology
General and physical chemistry
linear-response calculations
membranes
Molecular properties and interactions with photons
Physics
radicals
TECHNOLOGY
TEKNIKVETENSKAP
Theory of reactions, general kinetics
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Summary: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–π * excitation. The calculations show that the g-tensor is practically invariable when hydrogen bonding was modeled with methanol instead of water.
ISSN:0009-2614
1873-4448
1873-4448
DOI:10.1016/S0009-2614(01)00311-6