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- W2901514360 abstract "Abstract Recently, it was claimed that D 4 h‐1,3,5,7‐cyclooctatetraene ( 2 ) is nonaromatic, according to a definition of aromaticity, which relies of the behavior of excited states. This conclusion is based mainly on MCD studies of tetrakis[2.1.1]bicyclohexano‐1,3,5,7‐cyclooctatetraene ( 1 ) and computational work on 2 at different symmetries. In this work, the aromaticity of 2 is studied by ground state criteria—aromatic stabilization energy (ASE) and magnetic properties. The ASE of 2 is studied and compared with those of benzene and cyclobutadiene. NICS(1) π,zz studies of 1 and 2 and comparison with tris‐bicyclo[2.1.1]hexanobenzene and benzene suggests a dramatic reduction of ring currents in the annulated systems. The reason was found to be mixing of the p orbitals of the bridgehead carbon atoms into the central rings π systems. It is unclear whether 2 should be considered antiaromatic, nonaromatic, or aromatic, but it is clear that 1 is not a good model for 2 for aromaticity studies purposes according to ground‐state properties (energy and magnetic)." @default.
- W2901514360 created "2018-11-29" @default.
- W2901514360 creator A5060956429 @default.
- W2901514360 date "2018-11-20" @default.
- W2901514360 modified "2023-09-24" @default.
- W2901514360 title "Is the tetrakis[2.1.1]bicyclohexano-cycloocta-1,3,5,7-tetraene a good model for the D4 h-1,3,5,7-cyclooctatetraene?" @default.
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- W2901514360 doi "https://doi.org/10.1002/poc.3908" @default.
- W2901514360 hasPublicationYear "2018" @default.
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