Characterization of the weak SS bonds in the OSSSO and O2SSSO2 molecules.
The weak S1-S3 bonds in the OSSSO trans-disulfoxide and the corresponding sulfone, O(2)SSSO(2), are readdressed at the B3LYP/6-31+G(d) level using both the atoms-in-molecules (AIM) and the electron localization function (ELF) approaches. The S1-S3 bonds are clearly characterized as fractional (i.e., with a bond number or bond order which is less than unity) or protocovalent and are very similar in nature to the weak N-N bond in O(2)NNO(2). These results are in accord with what is obtained by inspection of valence bond structures of the increased-valence type.
Chesnut
D B
DB
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. donald.chesnut@duke.edu
Bartolotti
L J
LJ
Harcourt
R D
RD