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Published on: March 16, 2020
Bonding in SCln (n = 1-6): a quantum chemical study
Jeff Leiding1, David E Woon, Thom H Dunning
1Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States. leiding@illinois.edu
The Journal of Physical Chemistry. A
|April 16, 2011
Summary
The study reveals that chlorine substitution significantly weakens sulfur-chlorine bonds, making SCl(2) the most stable species. Higher SCl(n) compounds (n=4-6) are unstable, unlike their sulfur-fluorine analogs.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Previous studies investigated bonding and isomerism in SF(n) and SF(n-1)Cl series.
- Understanding the electronic structure and stability of halogenated sulfur compounds is crucial.
Purpose of the Study:
- To describe the bonding in ground and excited states of the SCl(n) (n=1-6) series.
- To compare the stability and structural properties of SCl(n) with SF(n) and SF(n-1)Cl.
Main Methods:
- High-level theoretical calculations using RCCSD(T)/aug-cc-pV(Q+d)Z.
- Characterization of all structures at the specified level of theory.
Main Results:
- Several minimum structures found in SF(n) and SF(n-1)Cl are absent in SCl(n).
- SCl(2) ((3)A(2)) exists as a transition state in SCl(n), unlike in SF(n) and SF(n-1)Cl where it is a minimum.
- Chlorine substitution has a strong destabilizing effect, weakening sulfur-chlorine bonds compared to sulfur-fluorine bonds.
- SCl(2) is the most stable species; SCl(4), SCl(5), and SCl(6) are unstable due to endothermic additions.
Conclusions:
- The SCl(n) series exhibits distinct structural and stability trends compared to SF(n) and SF(n-1)Cl.
- Chlorine's higher electronegativity and polarizability significantly influence the bonding and stability of these sulfur halides.
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