Miguel Fernández , Reinaldo Marín , Morella Sánchez , Fernando Ruette
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引用次数: 0
Abstract
MgSO4 has been of great interest for its antioxidant properties. Its ion pairs were capable of transforming the OH radical (OH−) by a spin-electron transfer from SO42− to OH besides the formation of a Mg2+…OH− bond. Molecular and natural orbital of conformations are explored to analyze the SOMO-HOMO inversion (SHI) behavior related to the spin-electron transfer mechanism. An orbital scheme for the spin-electron transfer and SHI is proposed. Natural orbitals showed the formation of a partial O-O bond in the sulfate that stabilized the SO4− radical. The antioxidant capacity of MgSO4 is explained by spin-electron delocalization of unpaired electron.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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