## Abstract STO‐3G calculations show that the nitrocyclopropyl anion prefers a triplet ground state with a tetrahedral C(α)‐atom and a perpendicular orientation of the three‐membered ring and the NO~2~‐group, **1**–90° __(Table 1)__. This unusual result is in agreement with recent experimental find
Schlenk's Biradical. – A Molecule in the Triplet Ground State
✍ Scribed by Dipl.-Chem. Gerd Kothe; Karl-Heinz Denkel; Dipl.-Chem. Wolfgang Sümmermann
- Publisher
- John Wiley and Sons
- Year
- 1970
- Tongue
- English
- Weight
- 208 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0044-8249
No coin nor oath required. For personal study only.
✦ Synopsis
parameters was carried out by the method of least squares with anisotropic temperature factors. After the final cycle including all observed F(hkl) the factor R had a value 0.10. X-ray crystallographic investigation showed, that the previously unobserved structure of a dicubane is in fact present. The cubes are distorted. All the Zn-0-Zn angles are smaller than 90° (81 "-86 ") and all the 0-Zn-0 angles are greater than 90 ' (93 "-98 "). The four atoms centered on the cube faces lie in one plane.
Table . Zn-Zn and Zn-0 distances in A.
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Hartree-Fock computations of the potential surface of Ar-H, have been carried out and supplemented with calculations of the dispersion energy, with use of the counterpoise method to remove the basis set superposition error. The collinear and perpendicular bisector geometries are considered. The resu