Chemical Structure from Scientific Research

Open access visualization of Chemical Structure, Aromatic Character, TFF Ions, NMR Shieldings, DIF Subunits
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Even more pronounced changes of the aromatic character are observed in TFF ions (1[4b]2-). The cross-sectional plane (CSP) was located 1 above the plane of one of the DIF subunits (the other DIF subunit, located in the bottom half of each figure, is tilted relative to the CSP). NMR shieldings were evaluated along the normal of the CSP using the CAM level of theory. Centres of rings A-D (cf. Fig. 1c) are labelled in a. Maps of reference systems are provided in Supplementary Fig. 23.

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