In the previous post I described how hydronium hydroxide or H3O+…HO–, an intermolecular tautomer of water, has recently been observed captured inside an organic cage[cite]10.1002/chem.201406383[/cite] and how the free-standing species in water can be captured computationally with the help of solvating water bridges. Here I explore azane oxide or H3N+-O–,‡ a tautomer of the better known hydroxylamine (H2N-OH).
Posts Tagged ‘energy relative’
Azane oxide, a tautomer of hydroxylamine.
Friday, April 15th, 2016Tags:Ammonia, aqueous solutions, Bases, energy relative, free energy, Functional groups, Hydrogen bond, Hydronium, Hydroxides, Hydroxyl, Hydroxylamine, lowest energy form, Properties of water, Reducing agents, Self-ionization of water
Posted in General, Interesting chemistry | No Comments »
Yes, no, yes. Computational mechanistic exploration of (nickel-catalysed) cyclopropanation using tetramethylammonium triflate.
Thursday, October 1st, 2015A fascinating re-examination has appeared[cite]10.1002/anie.201505482[/cite] of a reaction first published[cite]10.1002/ange.19600721210[/cite] in 1960 by Wittig and then[cite]10.1002/jlac.19646790106[/cite] repudiated by him in 1964 since it could not be replicated by a later student. According to the new work, the secret to a successful replication seems to be the presence of traces of a nickel catalyst (originally coming from e.g. a nickel spatula?). In this recent article[cite]10.1002/anie.201505482[/cite] a mechanism for the catalytic cycle is proposed. Here I thought I might explore this mechanism using calculations to see if any further insights might emerge.
Tags:activation free energy barriers, Cambridge, energy, energy relative, nickel-carbene product
Posted in Interesting chemistry, reaction mechanism | No Comments »