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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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Crystal_structure_miningCalculated EnergyChemical BondingChemistryCrystalChemical Sciences
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Back in the early 1990s, we first discovered the delights of searching crystal structures for unusual bonding features. One of the first cases was a search for hydrogen bonds formed to the π-faces of alkenes and alkynes. In those days the CSD database of crystal structures was a lot smaller (<80,000 structures;

Crystal_structure_miningReaction MechanismChemical BondChemical BondingChemistryChemical Sciences
Published

Enols are simple compounds with an OH group as a substituent on a C=C double bond and with a very distinct conformational preference for the OH group. Here I take a look at this preference as revealed by crystal structures, with the theoretical explanation.

Chemical ITCarbonChemical DatabasesChemical GraveyardChemical SpectraChemical Sciences
Published

Nowadays, data supporting most publications relating to the synthesis of organic compounds is more likely than not to be found in associated “supporting information” rather than the (often page limited) article itself. For example, this article has an SI which is paginated at 907;