Cyclo-Heptasulfur, S7 – a classic anomeric effect discovered during a pub lunch!

Created: 2025-05-18 08:02

Last modified: 2025-06-01 08:44

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Gaussian 16 calculations

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

DOI	Description
10.14469/hpc/15234	S7ONH NBO7
10.14469/hpc/15237	S7I(+) axial iso G = -3083.645566
10.14469/hpc/15242	S5, G = -1990.809883
10.14469/hpc/15238	S7I(+) eq iso G = -3083.641301
10.14469/hpc/15231	S7O NBO7 Wiberg G = -2862.316903 DDG = 0.0 (iso-axial isomer)
10.14469/hpc/15244	Se7, Cs symmetry, NBO
10.14469/hpc/15253	O5, NBO
10.14469/hpc/15258	O6 NBO
10.14469/hpc/15259	O6 NBO C2, G = -450.664220
10.14469/hpc/15230	S7O NBO7 Wiberg G = -2862.305814 DG = +6.96 (equatorial isomer)
10.14469/hpc/15240	S9, NBO
10.14469/hpc/15229	S7O NBO7 Wiberg G = -2862.313025 DG = +2.43 (axial isomer)
10.14469/hpc/15245	Se7, no symmetry NBO
10.14469/hpc/15241	S11, NBO
10.14469/hpc/15260	S6, D2, NBO7 G = -2388.966504 DG = +12.25
10.14469/hpc/15246	O7, Cs symmetry, NBO
10.14469/hpc/15232	S7O NBO7 Wiberg G = -2862.311034 DG = +3.68 (iso-equatorial isomer)
10.14469/hpc/15261	S6, D3d, NBO7 G =-2388.986031
10.14469/hpc/15233	S7O NBO7 Wiberg G = (iso-axial isomer) Def2-QZVPP
10.14469/hpc/15236	S7I(+) ax G = -3083.654991
10.14469/hpc/15239	S7I(+) eq G = -3083.648860
10.14469/hpc/15223	S7 Cs G = -2787.152555 (+⅛ S8 = G = -3,185.31795425 DG= +3.29; S8, G = -3185.323194 /8 = -398.16539925)

Current dataset ...	DOI	Description
References	10.59350/rzepa.28407	Cyclo-Heptasulfur, S7 – a classic anomeric effect discovered during a pub lunch!
References	10.59350/rzepa.28515	Cycloheptasulfur sulfoxide, S7O – Anomeric effects galore!
References	10.59350/rzepa.28615	5-Imino-5λ4-heptathiepane 3-oxide. More exuberent anomeric effects.
References	10.59350/rzepa.28639	S7I1+: The largest anomeric effect exhibited by sulfur.
References	10.59350/rzepa.28773	Cyclo-S6 (Hexathiane) – anomeric effects again!