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This study presents a new type of negatively curved nanographene (C86 H32 ) that contains an unprecedented pattern of heptagons. A tert-butylated derivative of C86 H32 was successfully synthesized using tetrabenzodipleiadiene as a key building block. This synthesis involved a ring expansion reaction as a key step to form the seven-membered rings in the framework of tetrabenzodipleiadiene. The single-crystal structure reveals a saddle-shaped molecule with a highly bent naphthalene moiety at the center of the polycyclic backbone. As found from the DFT calculations, this aromatic saddle is flexible at room temperature and has a saddle-shaped geometry as the dominant conformation. The DFT calculations along with experimental results show that the attachment of t-butyl groups to the central tetrabenzodipleiadiene moiety of nanographene C86 H32 can stabilize the saddle conformation and make this nanographene less flexible.

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Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI have recently been interested in curved aromatic systems see my own paper on double helicenes.1 In this post, I cover four recent papers that discuss non-planar...
I have recently been interested in curved aromatic systems see my own paper on double helicenes.1 In this post, I cover four recent papers that discuss non-planar aromatic molecules.The first paper2 discusses the warped aromatic 1 built off of the scaffold...