Comments on: How do molecules interact with each other?

By: Sharpless epoxidation, enantioselectivity and conformational analysis. « Henry Rzepa

Thu, 03 Jan 2013 18:28:41 +0000

[...] The Sharpless seems to be an example of a reaction which achieves stereospecificity by the accumulation of many very tiny effects (the dispersion attractions), and hence the use of a dispersion-corrected method is absolutely [...]

By: Connections in chemistry. Anti-malaria drug ↔ organocatalysis. « Henry Rzepa

Thu, 05 Jul 2012 10:33:50 +0000

[...] end here by showing a QTAIM analysis of our halofantrine system (see similar analysis for the Pirkle reagent). The key region indicated with magenta arrows above does indeed contain [...]

By: Déjà vu: Pirkle for a third time! « Henry Rzepa

Déjà vu: Pirkle for a third time! « Henry Rzepa — Wed, 25 May 2011 14:57:27 +0000

[...] forms a loose dimer. The next step was to use QTAIM to formalise this interaction, and this led to spotting a second one missed the first time round (labelled 2 in that post). Then a method known as NCI was tried, [...]

By: Henry Rzepa

Henry Rzepa — Wed, 18 May 2011 05:50:59 +0000

There certainly have been correlations shown for hydrogen bonds between ρ(r at a BCP and the hydrogen bond interaction energy estimated by other methods. I recollect that if carefully calibrated in this way, ρ(r can prove useful. However, -1/2V is clearly independent of the need to so calibrate, and if it gives more generally useful indications, then it would clearly be both quicker and more general. Thanks for the suggestion.

By: Bogdan Marekha

Bogdan Marekha — Tue, 17 May 2011 22:20:11 +0000

What is the basis for your estimations of the binding energy starting from the electrond density at the BCP? As far as I know, a more common approach for such weak interactions is E(interaction)=-1/2V, where V is the local electronic potential energy density at the corresponding BCP

By: Non-covalent interactions (NCI): revisiting Pirkle « Henry Rzepa

Non-covalent interactions (NCI): revisiting Pirkle « Henry Rzepa — Thu, 15 Jul 2010 07:50:42 +0000

[...] but it is surprising how difficult seeing the obvious can be sometimes. I have blogged about this previously, in discussing the so-called Pirkle reagent. On that occasion, I used the QTAIM technique to [...]

By: sasha

sasha — Wed, 14 Oct 2009 20:46:32 +0000

how about gas molecules?