Weak sulfur-sulfur interactions between chemically-identical atoms

• Autorzy: Radu Silaghi-Dumitrescu , Alexandru Lupan
• Języki publikacji: EN

Abstrakty

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 [...]

Słowa kluczowe

EN

Sulfur-sulfur interaction; DFT; MP2; CCSD(T); Hartree-Fock; Supramolecular chemistry

• Czasopismo: Open Chemistry
• Rocznik: 2013
• Tom: 11
• Numer: 3
• Strony: 457-463

Daty

wydano

2013-03-01

online

2012-12-28

Twórcy

autor

Radu Silaghi-Dumitrescu

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

autor

Alexandru Lupan

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

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Identyfikatory

DOI

10.2478/s11532-012-0178-z