Solid-state 13C NMR investigations of cyclophanes: [2.2]paracyclophane and 1,8-dioxa[8](2,7)pyrenophane.

Solid-state NMR (ssNMR) and ab initio quantum mechanical calculations are used in order to understand and to better characterize the molecular conformation and properties of [2.2]paracyclophane and 1,8-dioxa[8](2,7)pyrenophane. Both molecules are cyclophanes, consisting of an aromatic ring assembly and a cyclic aliphatic chain connected to both ends of the aromatic portion.

Solid-State NMR spectra and long, intra-dimer bonding in the pi-[TTF](2)(2+) (TTF = tetrathiafulvalene) dication.

The (13)C chemical-shift tensor principal values for TTF and pi-[TTF](2)(2+) (TTF = tetrathiafulvalene) dimer dications have been measured in order to better understand the electronic structure and long intradimer bonding of these TTF-based dimer structures. The structure of pi-[TTF](2)(2+) is abnormal due to its two C-C and four S-S ca. 3.

Solid-state 13C NMR investigations of 4,7-dihydro-1H-tricyclopenta[def,jkl,pqr]triphenylene (sumanene) and indeno[1,2,3-cd]fluoranthene: Buckminsterfullerene moieties.

4,7-Dihydro-1H-tricyclopenta[def,jkl,pqr]triphenylene (sumanene) and indeno[1,2,3-cd]fluoranthene (indenofluoranthene) are structural moieties related to Buckminsterfullerene (C(60)). As such, understanding their structural characteristics is of great interest because of the insight they shed upon C(60). Hence, solid-state NMR (ssNMR) and ab initio quantum mechanical calculations with Gaussian03 are used in order to understand and to better characterize the molecular conformation and properties of sumanene and indenofluoranthene.

Redetermination of 1,4-dimethoxy-benzene.

The structure of the centrosymmetric title compound, C(8)H(10)O(2), originally determined by Goodwin et al. [Acta Cryst.(1950), 3, 279-284], has been redetermined to modern standards of precision to aid in its use as a model compound for (13)C chemical-shift tensor measurements in single-crystal NMR studies.

Solid-state 13C NMR and quantum chemical investigation of metal diene complexes.

This paper presents novel measurements and calculations of the olefinic (13)C chemical shift tensor principal values in several metal diene complexes. The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds. These shifts are highly anisotropic, with the largest ones observed in the less shielded principal components and the smallest ones in the most shielded principal components of the tensor.