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Creators/Authors contains: "Miller, Michael_P"

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  1. ; (, Journal of Physical Organic Chemistry)
    Abstract A recent publication by Wu and co‐workers demonstrated that the workhorse functional B3LYP tends to overemphasize the delocalization in antiaromatic molecules, leading to poor agreement between the calculated proton NMR values and the experimentally obtained numbers. Rather, they showed that the M11 functional affords the best agreement between theory and experiment. We have computationally re‐examined our previously published NICS‐XY scan data using M11‐determined geometries and find that, aside from the placement ofs‐indacene, the antiaromaticity trends for both sets of data are essentially identical. 
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  2. ; ; ; ; ; ; (, Angewandte Chemie International Edition)
    Abstract Herein we report the synthesis and characterization of four donor/acceptor‐fuseds‐indacenes via the late‐stage oxidation of a family of unsymmetrical benzofuran/benzothiophene‐s‐indacene regioisomers. A thorough study of their properties through experimental and computational analysis has revealed the effect of asymmetry on the molecular properties associated with antiaromaticity, as well as a strong correlation between antiaromaticity and intramolecular charge transfer (ICT). The strength of the charge transfer depends on the fusion orientation of the donor and acceptor motifs relative to thes‐indacene core. The two most antiaromatic oxidized isomers exhibit strong evidence of ICT with 30 and 40 nm solvatochromic shifts. 
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