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Ab-initio MCSCF study of the homolytic S-S bond dissociation in disulphides, thiosulphinates and α-disulphoxides.

✍ Scribed by Rois Benassi; Gian Luca Fiandri; Ferdinando Taddei

Book ID
104204835
Publisher
Elsevier Science
Year
1994
Tongue
French
Weight
449 KB
Volume
50
Category
Article
ISSN
0040-4020

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✦ Synopsis

AbsWct The geometricaI and electronic properties of RSSR, RS(O)SR and RS(O)S(O)R (with R=H,CH3) molecules and the energy profile for S-S bond cleavage wm calcuIated wilhab-hirio MO MCSCF wavelimctions at 3-21W level. 'Ihe muIts show tht the electronic structure of a-disulphoxides is more InCely that of two paired radicals with net spiu population locabd on the oxygen atoms. Also in terms of bond-length and bond-index the S-S bond in a-disulphoxides appears to be much weaker thaa in the other molecules, IN also confhned by the c&dated bond dissociion energy (DE) which turns out much lower than eqected for a true S-S bond.

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