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Veröffentlicht in Henry Rzepa's Blog

My previous posts have covered the ionization by a small number of discrete water molecules of the series of halogen acids, ranging from HI (the strongest, pKa -10) via HF (weaker, pKa 3.1) to the pseudo-halogen HCN (the weakest, pKa 9.2). Here I try out some even stronger acids to see what the least number of water molecule needed to ionize these might be. Firstly what must surely be the ultimate acid

Veröffentlicht in Henry Rzepa's Blog

No doubt answers to the question posed in the previous post are already being obtained by experiment. Just in case that does not emerge in the next day or so, I offer a prediction here. The methodology is the same as before, and I have not tried to look for new isomeric forms compared with the structures found with HCl.

Veröffentlicht in Henry Rzepa's Blog

Computational quantum chemistry has made fantastic strides in the last 30 years. Often deep insight into all sorts of questions regarding reactions and structures of molecules has become possible. But sometimes the simplest of questions can prove incredibly difficult to answer. One such is how accurately can the boiling point of water be predicted from first principles? Or its melting point?

Veröffentlicht in Henry Rzepa's Blog

The two previous posts have explored one of the oldest bonding rules (pre-dating quantum mechanics), which postulated that filled valence shells in atoms forming molecules follow the magic numbers 2, 8, 18 and 32. Of the 59,025,533 molecules documented at the instant I write this post, only one example is claimed for the 32-electron class.

Veröffentlicht in Henry Rzepa's Blog

Do you fancy a story going from simplicity to complexity, if not absurdity, in three easy steps? Read on! The following problem appears in one of our (past) examination questions in introductory organic chemistry. From relatively mundane beginnings, one can rapidly find oneself in very unexpected territory. How would one make 3-nitrobenzonitrile?

Veröffentlicht in Henry Rzepa's Blog

In the last post, IH 7 was examined to see if it might exhibit true hypervalency. The iodine, despite its high coordination, turned out not to be hypervalent, with its (s/p) valence shell not exceeding eight electrons (and its d-shell still with 10, and the 6s/6p shells largely unoccupied). Instead, the 14 valence electrons (7 from H, 7 from iodine) fled to the H…H regions.

Veröffentlicht in Henry Rzepa's Blog

Climbers scale Mt. Everest, because its there , and chemists have their own version of this. Ever since G. N. Lewis introduced the concept of the electron-pair bond in 1916, the idea of a bond as having a formal bond-order has been seen as a useful way of thinking about molecules. The initial menagerie of single, double and triple formal bond orders (with a few half sizes) was extended in the 1960s to four, and in 2005 to five.