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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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GeneralChemistryDerek LoweDeuterated DrugDrugQuímicaInglês
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I don’t normally write about the pharmaceutical industry, but I was intrigued by several posts by Derek Lowe (who does cover this area) on the topic of creating new drugs by deuterating existing ones. Thus he covered the first deuterated drug receiving FDA approval last year, having first reviewed the concept back in 2009.

HypervalencyChemical BondingChemistryDiazoDiazo CompoundsQuímicaInglês
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Recollect the suggestion that diazomethane has hypervalent character. When I looked into this, I came to the conclusion that it probably was mildly hypervalent, but on carbon and not nitrogen. Here I try some variations with substituents to see what light if any this casts.

HypervalencyInteresting ChemistryCandidate For Hypervalent CarbonChemical BondingHypervalent MoleculeQuímicaInglês
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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 PhysicsQuímicaInglês
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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_miningComputingContextDataQuímicaInglês
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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 […]