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- W2024707854 abstract "Despite having 4n π electrons, dihydrodiazapentacenes are more viable than their 4n+2 π azapentacene counterparts. Ab inito valence bond block-localized wave funtion (BLW) computations reveal that despite having 4n π electrons, dihydrodiazapentacenes are stabilized and benefit substantially from four dihydropyrazine ethenamine (enamine) conjugations. Almost all of these dihydrodiazapentacenes have large negative overall nucleus independent chemical shifts NICS(0)πzz values even though their dihydropyrazine rings (e.g., for 6-H2) are modestly antiaromatic, as their paratropic contributions are attenuated by delocalization throughout the system." @default.
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- W2024707854 date "2009-05-12" @default.
- W2024707854 modified "2023-09-27" @default.
- W2024707854 title "4n π Electrons but Stable: <i>N</i>,<i>N</i>-Dihydrodiazapentacenes" @default.
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- W2024707854 doi "https://doi.org/10.1021/jo900684c" @default.
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