Book ChapterDOI
Sulfur-Centered Three-Electron Bonded Radical Species
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In this article, it was shown that if one of the antibonding σ* electrons is removed, the electronic σ/σ* configuration would be a slight repulsion of the two atoms.Abstract:
We all know that it is not possible to stabilize a He2 molecule. Any interaction of the filled He is orbitals would lead to the establishment of bonding a and antibonding σ* energy levels, both doubly occupied. As σ*, for quantum mechanical reasons, is raised a little bit more than σ is lowered relative to the original atomic energy levels the net result of this electronic σ/σ* configuration would be a slight repulsion of the two atoms. The situation becomes significantly different though if one of the antibonding σ* electrons is removed.
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Formation of two centre three electron bond by hydroxyl radical induced reaction of thiocoumarin: evidence from experimental and theoretical studies
TL;DR: Radiation chemical studies of thioesculetin, a thioketone derivative of coumarin, were performed by both pulse radiolysis technique and DFT calculations and revealed that dimer radical has the lowest energy.
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Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment.
TL;DR: quantum mechanical calculations were performed using a density functional theory method (DFT-B3LYP) and the ab initio method (Møller-Plesset perturbation theory MP2) for optimizations and energy calculations of the parent molecules and radicals and radical cations derived from them and it was found that the alpha-positioned acetyl group in S-ethylthioacetate (SETAc) destabilizes hydroxysulfuranyl radicals and monomeric sulfur radical
Reference EntryDOI
Radical-Based Damage of Sulfur-Containing Amino Acid Residues
TL;DR: In this article, the reactions of biologically relevant free radicals with S-and Se-containing amino acids are reviewed with regard to amino acid reactivity, the nature of product radicals, and ensuing radical reactions.
Reference EntryDOI
Radiation‐Induced Radical Reactions
TL;DR: In this paper, a brief summary of specific features of high-energy radiation and its interaction with matter is given as a base for better understanding of reaction mechanisms initiated by radiation in gases, liquids, and solids.
Journal ArticleDOI
Influence of Water on the Oxidation of Dimethyl Sulfide by the ·OH Radical
TL;DR: This study modeled the simplest of oxidative reactions: the attack of dimethyl sulfide by a hydroxyl radical to form a radical adduct, whose subsequent heterolytic dissociation leads to a radical cation (DMS+) that is important for further reactions.
References
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An electrically neutral .sigma.-sulfuranyl radical from the homolysis of a perester with neighboring sulfenyl sulfur: 9-S-3 species
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Stabilization of oxidized sulfur centers in organic sulfides. Radical cations and odd-electron sulfur-sulfur bonds
Journal ArticleDOI
Structures and stabilities of singly charged three-electron hemibonded systems and their hydrogen-bonded isomers
Peter M. W. Gill,Leo Radom +1 more