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Title: S-OO bond dissociation energies and enthalpies of formation of the thiomethyl peroxyl radicals CH{sub 3}S(O){sub n}OO (n=0,1,2)

Optimized geometries, S-OO bond dissociation energies and enthalpies of formation for a series of thiomethyl peroxyl radicals are investigated using high level ab initio and density functional theory methods. The results show that the S-OO bond dissociation energy is largest in the methylsulfonyl peroxyl radical, CH{sub 3}S(O){sub 2}OO, which contains two sulfonic type oxygen atoms followed by the methylthiyl peroxyl radical, CH{sub 3}SOO. The methylsulfinyl peroxyl radical, CH{sub 3}S(O)OO, which contains only one sulfonic type oxygen shows the least stability with regard to dissociation to CH{sub 3}S(O)+O{sub 2}. This stabilization trend is nicely reflected in the variations of the S-OO bond distance which is found to be shortest in CH{sub 3}S(O){sub 2}OO and longest in CH{sub 3}S(O)OO.
Authors:
;  [1] ;  [2]
  1. Department of Chemistry, University of Ioannina, Ioannina 45110 (Greece)
  2. Department of Physical and Organic Chemistry, Jo┼żef Stefan Institute, Jamova 39, SI-1000, Ljubljana (Slovenia)
Publication Date:
OSTI Identifier:
22307962
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BOND LENGTHS; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; DISSOCIATION; DISSOCIATION ENERGY; FORMATION HEAT; OXYGEN; PEROXY RADICALS; STABILIZATION; VARIATIONS