Does aromaticity have a size limit? Evidence is presented for global aromaticity in porphyrin nanorings with circuits of up to 162 π-electrons. The conformation of the nanoring can be altered by changing the template, which in turn controls the …
Break down of the Born–Oppenheimer approximation is caused by mixing of electronic and vibrational transitions in the radical cations of some conjugated polymers, resulting in unusually intense vibrational bands known as infrared active vibrations …
Linear porphyrin oligomers have found various applications as synthetic molecular wires in the context of light harvesting, solar energy conversion and molecular electronics. In many of these applications a partial ordering of the molecules helps to …
Aromaticity can be a useful concept for predicting the behavior of excited states. Here we show that π-conjugated porphyrin nanorings exhibit size-dependent excited-state global aromaticity and antiaromaticity for rings containing up to eight …
Doping, through oxidation or reduction, is often used to modify the properties of π-conjugated oligomers. In most cases, the resulting charge distribution is difficult to determine. If the oligomer is cyclic and doping establishes global aromaticity …
Recent progress in the synthesis of π-conjugated porphyrin arrays of different shapes and dimensionalities motivates us to examine the band structures of infinite (periodic) porphyrin nanostructures. We use screened hybrid density functional theory …
The radical cations of a family of π-conjugated porphyrin arrays have been investigated: linear chains of N = 1–6 porphyrins, a 6-porphyrin nanoring and a 12-porphyrin nanotube. The radical cations were generated in solution by chemical and …
Linear π-conjugated porphyrin oligomers are of significant current interest due to their potential applications as molecular wires. In this study we investigate electronic communication in linear butadiyne-linked copper porphyrin oligomers by …
Quantum interference in charge transport is attracting interest with applications in nanoelectronics and quantum computing. Here, the authors present a method for quantifying electronic transmission through molecules, and demonstrate constructive …
Aromatic and antiaromatic molecules—which have delocalized circuits of [4n + 2] or [4n] electrons, respectively—exhibit ring currents around their perimeters1,2,3,4. The direction of the ring current in an aromatic molecule is such as to generate a …