Carbaporphyrins 1  have been widely investigated but few theoretical studies have been conducted for this system. Furthermore, dicarbaporphyrins are far less well studied and tricarbaporphyrins and tetracarbaporphyrins (quatyrins, 2 ) are currently unknown. Related carbaporphyrinoid systems have also been reported, including the recently discovered neo-confused porphyrins 3 . Density functional theory calculations were performed, with the B3LYP functional and a 6-311++G(d,p) basis set,  on a series of tautomers for carbaporphyrin, di- and tricarbaporphyrins, quatyrin and neo-confused porphyrins. These results allowed the relative stability of the tautomers to be assessed and demonstrated that structures with internal CH2 units are quite accessible. NICS calculations were also performed to determine the diatropic character of these species. 

Relative stability and diatropic character of carbaporphyrinoid systems

247th National Meeting (2014)

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