Rogue Scholar Beiträge

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Veröffentlicht in Henry Rzepa's Blog

It was about a year ago that I came across a profusion of colour in my local Park. Although colour in fact was the topic that sparked my interest in chemistry many years ago (the fantastic reds produced by diazocoupling reactions), I had never really tracked down the origin of colours in many flowers. It is of course a vast field.

Veröffentlicht in Henry Rzepa's Blog

The molecules below were discussed in the previous post as examples of highly polar but formally neutral molecules, a property induced by aromatisation of up to three rings. Since e.g. compound 3 is known only in its protonated phenolic form, here I take a look at the basicity of the oxygen in these systems to see if deprotonation of the ionic phenol form to the neutral polar form is viable.

Veröffentlicht in Henry Rzepa's Blog

In several posts a year or so ago I considered various suggestions for the most polar neutral molecules, as measured by the dipole moment. A record had been claimed[cite]10.1002/anie.201508249[/cite] for a synthesized molecule of ~14.1±0.7D. I pushed this to a calculated 21.7D for an admittedly hypothetical and unsynthesized molecule.

Veröffentlicht in Henry Rzepa's Blog

C&EN has again run a vote for the 2017 Molecules of the year. Here I take a look not just at these molecules, but at how FAIR (Findable, Accessible, Interoperable and Reusable) the data associated with these molecules actually is. I went about finding out as follows: The article DOI for all seven candidates was linked to the C&EN site.

Veröffentlicht in Henry Rzepa's Blog

Last year, this article[cite]10.1038/nchem.2716[/cite] attracted a lot of attention as the first example of molecular helium in the form of Na 2 He. In fact, the helium in this species has a calculated bond index of only 0.15 and it is better classified as a sodium electride with the ionisation induced by pressure and the presence of helium atoms.

Veröffentlicht in Henry Rzepa's Blog

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. So when someone introduced me to sila-haloperidol , I checked to see if Derek had written about it.

Veröffentlicht in Henry Rzepa's Blog

The title here is from an article on metalenses[cite]10.1021/acs.nanolett.6b01897[/cite] which caught my eye. Metalenses are planar and optically thin layers which can be manufactured using a single-step lithographic process. This contrasts with traditional lenses that are not flat and where the optical properties result from very accurately engineered curvatures, which in turn are expensive to manufacture.

Veröffentlicht in Henry Rzepa's Blog

Recollect the suggestion that diazomethane has hypervalent character[cite]10.1039/C5SC02076J[/cite]. 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.

Veröffentlicht in Henry Rzepa's Blog

Previously: “Non-polar” species such as SeMe6, SMe6, ClMe3, ClMe5 all revealed interesting properties for the Se-C, S-C or Cl-C “single” bonds. The latter two examples in particular hinted at internal structures for these single bonds, as manifested by two ELF basins for some of the bonds.