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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
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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.