Characterization of the weak SS bonds in the OSSSO and O2SSSO2 molecules.

Journal Article (Journal Article)

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.

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Duke Authors

Chesnut, Donald B.

Cited Authors

Chesnut, DB; Bartolotti, LJ; Harcourt, RD

Published Date

July 2009

Published In

The Journal of Physical Chemistry A

Volume / Issue

113 / 30

Start / End Page

8677 - 8682

PubMed ID

19588896

Electronic International Standard Serial Number (EISSN)

1520-5215

International Standard Serial Number (ISSN)

1089-5639

Digital Object Identifier (DOI)

10.1021/jp903098f

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