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- W2314886539 abstract "The 17 isomers of the [4]- and [5]phenylenes have been studied with three different computational levels of current-density analysis (CDA) and by calculation of the out-of-plane contribution to nucleus-independent chemical shifts (NICSπzz). Current-density maps for these isomeric phenylenes are typically dominated by strong paratropic ring currents in four-membered rings. The relative energies of the isomers, which differ only through the effects of differential strain and aromaticity, were computed at the B3LYP/6-311G* computational level. It was found that the three levels of CDA correlate well among themselves and with NICSπzz. The latter correlation is improved when the ring sum ∑NICSπzz for each isomer is correlated to the ring-current sum ∑J extracted from CDA. The strain-corrected relative energies of the isomers correlate linearly with ∑NICSπzz. In particular, the compatibility of different summed quantities with easily computed Hückel–London ring currents suggests a simply calculated measure for dealing with global aromaticity of polycyclic systems." @default.
- W2314886539 created "2016-06-24" @default.
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- W2314886539 date "2013-07-22" @default.
- W2314886539 modified "2023-10-16" @default.
- W2314886539 title "Concurrence between Current Density, Nucleus-Independent Chemical Shifts, and Aromatic Stabilization Energy: The Case of Isomeric [4]- and [5]Phenylenes" @default.
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- W2314886539 doi "https://doi.org/10.1021/jo4011014" @default.
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