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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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Crystal_structure_miningInteresting ChemistryAviationBond OrderCarbon–carbon BondChemical Sciences
Published

In an earlier post, I searched for small C-C-C angles, finding one example that was also accompanied by an apparently exceptionally long C-C bond (2.18Å). But this arose from highly unusual bonding giving rise not to a single bond order but one closer to one half!

Chemical ITGeneralAcademiaAuthorChemistChemical Sciences
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Another conference, a Cambridge satellite meeting of OpenCon, and I quote here its mission: “OpenCon is a platform for the next generation to learn about Open Access, Open Education, and Open Data, develop critical skills, and catalyze action toward a more open system of research and education” targeted at students and early career academic professionals.

Crystal_structure_miningChemical ShiftsChloroformDeuterated ChloroformDeuterated MethanolChemical Sciences
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Chloroform, often in the deuterated form CDCl3, is a very common solvent for NMR and other types of spectroscopy. Quantum mechanics is increasingly used to calculate such spectra to aid assignment and the solvent is here normally simulated as a continuum rather than by explicit inclusion of one or more chloroform molecules.

Chemical ITActive SiteBill GatesCity: ReykjavikCountry: IcelandChemical Sciences
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This is sent from the Pidapalooza event in Reykjavik, Iceland, and is a short collection of notable things I learnt or which attracted my attention.

Crystal_structure_miningInteresting ChemistryAngleMetalSubtended AngleChemical Sciences
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I am now inverting the previous question by asking what is the largest angle subtended at a chain of three connected 4-coordinate carbon atoms? Let’s see if further interesting chemistry can be unearthed.

Crystal_structure_miningReaction MechanismAnimationBicyclic MoleculeChemical RecordChemical Sciences
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Is asking a question such as “what is the smallest angle subtended at a chain of three connected 4-coordinate carbon atoms” just seeking another chemical record, or could it unearth interesting chemistry?

Chemical ITCrystal_structure_miningChemical Sciences
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After sixty years of searching, the first non-templated double helical carbon-free inorganic molecular structure has been reported. That is so neat that I thought to load the 3D coordinates here for you to interact with and then to explore the prospect of using these coordinates to add some value with e.g. some chiroptical calculations.