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Speciation and Thermodynamics of Sulfur Vapor 123 Scheme 1 Table 3 Relative energies or enthalpies (kJ mol1) calculated for various singlet isomers of S4 since 1990 (ordered chronologically) Method C2v C2h D2h Cs D2d QCISD(T)/6-31G* 7 38 0 75 TC-CISD(Q)/TZ2P 0 24 (1)a 37b 69 MRCI 0 41 (4)a 128 73 QCISD/6-311G(d) 0 37 (22)a 64c 83c BLYP/CEP-121(BPF) 0 (1)a B3LYP/6-31G* 0 29 (6)a 74 90 B3LYP/aug-cc-pVDZ 0 29 (9)a 75 CCSD(T)/aug-cc-pVDZ 1 39 (0)a – 77 G3X(MP2) 0 41 a62 80 CCSD(T)/aug-cc-pVTZ 0 37 (4) 57 58 MD/DF a 32 0–112 D3h Reference 120 [47] 77b [44] 134 [48] [49] [50] 113 [51] [52] [52] 107 [53] 109 [53] [46] a Not a minimum but a transition state for the degenerate cis-cis interconversion b CISD(Q)/TZP value c G3(MP2) value The S4 structural problem was partly resolved in 1990 by Quelch et al. [44] who presented a high-level two-configuration CISD study of S4. They showed that the cis-planar C2v singlet structure is the global minimum while the trans-planar C2h isomer is by 24 kJ mol1 less stable (DE) and a branched three-membered ring of Cs symmetry (S3=S) is even less stable at the highest level of theory applied (Table 3). However, a planar rectangular S4 structurePDF Image | Topics in Current Chemistry
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