Judy I-Chia Wu

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The planarity and 10 π-electron aromaticity of the free cyclooctatetraene dianion (C 8 H 8 2− , COT 2−) have been questioned recently on the basis of conflicting density functional and second-order Møller−Plesset perturbation computations. Rigorous coupled-cluster methods are employed here to establish the structure and properties of COT 2−. Like many(More)
Self-assembling building blocks like the 4-pyridone can exhibit extraordinary H-bond-aromaticity coupling effects. Computed dissected nucleus independent chemical shifts (NICS(1)zz), natural bond orbital (NBO) charges, and energy decomposition analyses (EDA) for a series of hydrogen (H-) bonded 4-pyridone chains (4-py)n (n = 2 to 8) reveal that H-bonding(More)
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