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Creators/Authors contains: "Grabill, Magdalene A"

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  1. ; ; ; ; ; ; ; ; ; ; et al (, Supramolecular Chemistry)
    Binding studies are ubiquitous in chemistry, but their extensive usefulness is undermined by false positive and false negative results. Centering on the G-protein mini-Gs, we present a thorough study with both simulated and experimental spectrophotometric titration data to diagnose the validity of both binding and non-binding models. Without the use of statistical tests like Bayesian Information Criterion (BIC) and data reconstruction fractions, spurious binding models may go undetected. Furthermore, if the signal change upon binding is too minute, false negatives can also result. Delineating such issues is paramount to effective science. 
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    Free, publicly-accessible full text available December 23, 2025
  2. ; ; ; ; ; ; ; ; ; ; et al (, Supramolecular Chemistry)
    This paper portrays the solution-phase dynamics as copper(II) and ethylenediamine explore a multitude of different complexes. The data from five spectrophotometric titrations were globally analysed, evidencing four predominant species ([Cu]2+, [Cu(en-N,N’)]2+, [Cu(en-N,N’)2]2+, [Cu(en-N)4]2+) along with their molar absorptivity curves and associative binding constants. The data also seem to support a fifth species, [Cu2(µ-en-N,N’)]4+, in which ethylenediamine bridges two Cu(II) centres. The thermodynamic stability of all five species is corroborated by ab initio computational calculations. The potential existence of [Cu(en-N)4]2+ highlights the suprachelate effect – going beyond the chelate effect – where multidenticity is overtaken by monodenticity. Such dangling multidentate ligands are available to bind to additional metal centres and thus build towards self-assembling supramolecules. 
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