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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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Crystal_structure_miningAntiaromaticityChemistryCyclobutadieneInstabilityKimya Bilimleriİngilizce
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Cyclobutadiene is one of those small iconic molecules, the transience and instability of which was explained theoretically long before it was actually detected in 1965.[cite]10.1021/ja01092a049[/cite] Given that instability, I was intrigued as to how many crystal structures might have been reported for this ring system, along with the rather more stable congener cyclo-octatetraene. Here is what I found.

Interesting ChemistryChemical BondingChemistryElectrideFree EnergyKimya Bilimleriİngilizce
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The thread thus far. The post about Na 2 He introduced the electride anionic counter-ion to Na + as corresponding topologically to a rare feature known as a non-nuclear attractor. This prompted speculation about other systems with such a feature, and the focus shifted to a tetrahedral arrangement of four hydrogen atoms as a dication, sharing a total of two valence electrons. The story now continues here.

Interesting ChemistryAttractorBrief SearchChemistryElectronKimya Bilimleriİngilizce
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This post arose from a comment attached to the post on Na 2 He and relating to peculiar and rare topological features of the electron density in molecules called non-nuclear attractors. This set me thinking about other molecules that might exhibit this and one of these is shown below.

Interesting ChemistryBromineBromine TrifluorideChemical ElementsChemistryKimya Bilimleriİngilizce
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I analysed the bonding in chlorine trifluoride a few years back in terms of VSEPR theory. I noticed that several searches on this topic which led people to this post also included a query about the differences between it and the bromine analogue. For those who posed this question, here is an equivalent analysis.

Bond SlamCrystal_structure_miningInteresting Chemistry10.1038AtomKimya Bilimleriİngilizce
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On February 6th I was alerted to this intriguing article[cite]10.1038/nchem.2716[/cite] by a phone call, made 55 minutes before the article embargo was due to be released. Gizmodo wanted to know if I could provide an (almost) instant quote. After a few days, this report of a stable compound of helium and sodium still seems impressive to me and I now impart a few more thoughts here.

Historical2001-2050Alfred NobelBill GriffithCountry: United KingdomKimya Bilimleriİngilizce
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The book of the title has recently appeared giving a rich and detailed view over 417 pages, four appendices and 24 pages of photographs of how a university chemistry department in the UK came into being in 1845 and its subsequent history of discoveries, Nobel prizes and much more.

Chemical ITGeneralContact DetailsSocial Media & NetworkingSymposiumKimya Bilimleriİngilizce
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The title refers to an upcoming symposium on the topic on 22-24 May, 2017.  I quote here some of the issues tabled for discussion: Which data do we want to save, how and why and how long? What really needs to be reproducible? Are current reporting standards being used sufficiently? Are the current procedures for depositing data too onerous for scientists? Will technology, through increasing automation, fix most of the problems?

Chemical ITHistorical10.5517Advertising & Marketing - NECChemical ContextKimya Bilimleriİngilizce
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Almost exactly 20 years ago, I started what can be regarded as the precursor to this blog. As part of a celebration of this anniversary,[cite]10.3390/molecules22040549[/cite] I revisited the page to see whether any of it had withstood the test of time. Here I recount what I discovered. The site itself is at www.ch.ic.ac.uk/motm/perkin.html

Interesting ChemistryReaction MechanismAccessible Activation Free EnergyAryneAzulenesKimya Bilimleriİngilizce
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The story so far. Inspired by the report of the most polar neutral compound yet made, I suggested some candidates based on the azulene ring system that if made might be even more polar. This then led to considering a smaller π-analogue of azulene, m-benzyne. Here I ponder how a derivative of this molecule might be made, using computational profiling as one reality check.