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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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HypervalencyInteresting ChemistryCandidate For Hypervalent CarbonChemical BondingHypervalent MoleculeChimieAnglais
Publié

In the previous post, I referred to a recently published review on hypervalency which introduced a very simple way (the valence electron equivalent γ) of quantifying the effect. Diazomethane was cited as one example of a small molecule exhibiting hypervalency (on nitrogen) by this measure.

HypervalencyAlkalideAmmoniumAnionsAtomic PhysicsChimieAnglais
Publié

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_miningComputingContextDataChimieAnglais
Publié

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 PolarityChemistryChimieAnglais
Publié

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 ScienceChimieAnglais
Publié

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.