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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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HypervalencyAlkalideAmmoniumAnionsAtomic PhysicsChemieEnglisch
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Alkalides are anionic alkali compounds containing e.g. sodide (Na ), kalide (K ), rubidide (Rb ) or caeside (Cs ). Around 90 examples can be found in the Cambridge structure database (see DOI: 10.14469/hpc/3453  for the search query and results). So what about the ammonium analogue, ammonide (NH 4 )? A quick search of Scifinder drew a blank!

Chemical ITCrystal_structure_miningComputingContextDataChemieEnglisch
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FAIR data is increasingly accepted as a description of what research data should aspire to; Findable, Accessible, Inter-operable and Re-usable, with Context added by rich metadata (and also that it should be Open). But there are two sides to data, one of which is the raw data emerging from say an instrument or software simulations […]

HypervalencyChemical BondChemical BondingChemical PolarityChemistryChemieEnglisch
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Previously: “Non-polar” species such as SeMe 6 , SMe 6 , ClMe 3 , ClMe 5 all revealed interesting properties for the Se-C, S-C or Cl-C “single” bonds. The latter two examples in particular hinted at internal structures for these single bonds, as manifested by two ELF basins for some of the bonds.

Chemical ITChemistComputingInformationInformation ScienceChemieEnglisch
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PIDapalooza is a new forum concerned with discussing all things persistent, hence PID. You might wonder what possible interest a chemist might have in such an apparently arcane subject, but think of it in terms of how to find the proverbial needle in a haystack in a time when needles might look all very similar.

HypervalencyChemical BondingCity: AachenHypervalent MoleculeMolecular GeometryChemieEnglisch
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One thread that runs through this blog is that of hypervalency . It was therefore nice to come across a recent review of the concept[1] which revisits the topic, and where a helpful summary is given of the evolving meanings over time of the term hypervalent.