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Crystal and Molecular Structure of Di- tert-adamantyl Disulfide. Extension of the Correlation between the Sulfur-Sulfur Dihedral Angle and the Sulfur Lone-Pair Energy Gap

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The crystal and molecular structure of di-tert-adamantyl disulfide (1, DAD; C20H30S2) has been determined from diffractometer data. The unit cell is monoclinic: space group P21/c; a = 12.015 (3), b = 11.556 (3), c = 12.959 (3) Å; β = 90.42 (2)°; V = 1799 Å3; Z = 4; = 1.24 Mg/m-3. Least-squares refinements gave R = 0.074 for 649 observed reflections. The torsion angle θ(CSSC) = 110.5 (9)°. The observation of an enlarged S-S dihedral angle permits a tentative extension of the correlation between 0(CSSC) and the photoelectron spectroscopically determined ionization energy difference, ∆E(n+-n-), and disulfide torsional angles above 90°. The molecular geometry of t-Bu-SS-t-Bu is revised accordingly.

TidsskriftJournal of Organic Chemistry
Udgave nummer26
Sider (fra-til)5343-5347
Antal sider5
StatusUdgivet - 1 jan. 1980

ID: 218715400