Henry Rzepa's Blog Chemistry with a twist

March 2, 2015

How many water molecules does it take to ionise HCN/HNC? An NCI exploration.

Filed under: General,Interesting chemistry — Tags: — Henry Rzepa @ 6:33 pm

HCN is a weak acid (pKa +9.2, weaker than e.g. HF), although it does have an isomer, isocyanic acid or HNC (pka < +9.2 ?) which is simultaneously stronger and less stable. I conclude my halide acid series by investigating how many water molecules (in gas phase clusters) are required for ionisation of this “pseudo-halogen” acid.

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October 14, 2012

Text-books and the bromination of ethene.

There is often a disconnect between how a text-book (schematically) represents a reaction and a more quantitive “reality” revealed by quantum mechanics. Is the bromination of ethene to give 1,2-dibromoethane one such example?

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