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Shpak, A. P.; Uvarov, V. N.; Pekhn'o, V. I.; Волков, С. В.; Urubkov, I.V.; Aleksandrova, N. G.; Filippov, A. S.

doi:10.1023/a:1015309018143

Cited by 2 publications

(1 citation statement)

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“…Vibrational − and rotational − spectra have been measured. In addition, the ground state of SCl 2 has been studied by electron diffraction, , photoelectron spectroscopy, − and photoionization mass spectrometry. − SCl 2 has also been the subject of high-level RCCSD(T) calculations. − …”

Section: Resultsmentioning

confidence: 99%

Bonding in SCl_n (n = 1−6): A Quantum Chemical Study

Leiding

Dunning

2011

J. Phys. Chem. A

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Following a previous study of bonding and isomerism in the SF(n) and singly chloro-substituted SF(n-1)Cl (n = 1-6) series, we describe bonding in the ground and low-lying excited states of the completely substituted series, SCl(n) (n = 1-6). All structures were characterized at least at the RCCSD(T)/aug-cc-pV(Q+d)Z level of theory. Both differences and similarities were observed between SCl(n) and our previous results on SF(n-1)Cl and SF(n). Several minimum structures that exist in SF(n) and SF(n-1)Cl are absent in SCl(n). For example, the optimized structure of SCl(2)((3)A(2)) is a transition state in C(s) symmetry, whereas the analogous states are minima in SF(n) and SF(n-1)Cl. Second, we found a continuation of a trend discovered in the SF(n-1)Cl series, where Cl substitution has a destabilizing effect that weakens bonds with respect to SF(n). This effect is much stronger in the SCl(n) series than it is in the SF(n-1)Cl series, which is why SCl(2) is the most stable observed species in the family and why SCl(4), SCl(5), and SCl(6) are unstable (SCl(n-2) + Cl(2) additions are endothermic for n = 4-6).

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