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Number of results

Journal

2013 | 11 | 3 | 457-463

Article title

Weak sulfur-sulfur interactions between chemically-identical atoms

Content

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Languages of publication

EN

Abstracts

EN
Abstract Experimentally-known sulfur-sulfur distances shorter than the sum of van der Waals radii and involving two chemically-identical sulfur atoms are examined at several levels of theory (BP86/6-31G** to CCSD(T)/6-311+G**). None of the theoretical methods predict an attractive interaction from an energetic point of view, even though molecular orbitals stretching between the two sulfur atoms have been identified. Most likely, if there is indeed an attractive interaction force between chemically identical sulfur atoms, its value is comparable to the accuracy of the methods employed here - implying an attractive interaction below 1 kcal/mol. The investigation includes some simple models of 1,6,12,17-tetrathiacyclodocosa-2,4,13,15-tetrayne which was previously shown to have an S-S interaction involving two chemically-identical atoms. Attractive interactions calculated for these latter models are shown to arise from S-HC weak bonding, with the S-S interaction being again repulsive. Graphical abstract [...]

Publisher

Journal

Year

Volume

11

Issue

3

Pages

457-463

Physical description

Dates

published
1 - 3 - 2013
online
28 - 12 - 2012

Contributors

  • Department of Chemistry and Chemical Engineering, ”Babeş-Bolyai” University, Cluj-Napoca, Romania
  • Department of Chemistry and Chemical Engineering, ”Babeş-Bolyai” University, Cluj-Napoca, Romania

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-012-0178-z
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