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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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. / Rindorf, Grethe; Jorgensen, Flemming S.; Snyder, James P.
In: Journal of Organic Chemistry, Vol. 45, No. 26, 01.01.1980, p. 5343-5347.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - 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
AU - Rindorf, Grethe
AU - Jorgensen, Flemming S.
AU - Snyder, James P.
PY - 1980/1/1
Y1 - 1980/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0006032229&partnerID=8YFLogxK
U2 - 10.1021/jo01314a027
DO - 10.1021/jo01314a027
M3 - Journal article
AN - SCOPUS:0006032229
VL - 45
SP - 5343
EP - 5347
JO - Journal of Organic Chemistry
JF - Journal of Organic Chemistry
SN - 0022-3263
IS - 26
ER -
ID: 218715400