Posts Tagged ‘gas phase model’

Joining up the pieces. Peroxidation of ethyne.

Monday, July 9th, 2012

Sometimes, connections between different areas of chemistry just pop out (without the help of semantic web tools, this is called serendipity). So here, I will try to join up some threads which emerge from previous posts.


Do electrons prefer to move in packs of 4, 6 or 8 during proton exchange in a calixarene?

Friday, January 7th, 2011

This story starts with a calixarene, a molecule (suitably adorned with substituents) frequently used as a host to entrap a guest and perchance make the guest do something interesting. Such a calixarene was at the heart of a recent story where an attempt was made to induce it to capture cyclobutadiene in its cavity.


The structure of the hydrogen ion in water.

Sunday, February 21st, 2010

Stoyanov, Stoyanova and Reed recently published on the structure of the hydrogen ion in water. Their model was H(H2O)n+, where n=6 (DOI: 10.1021/ja9101826). This suggestion was picked up by Steve Bachrach on his blog, where he added a further three structures to the proposed list, and noted of course that with this type of system there must be a fair chance that the true structure consists of a well-distributed Boltzmann population of a number of almost iso-energetic forms.


Chemical intimacy: Ion pairs in carbocations

Monday, January 11th, 2010

The scheme below illustrates one of the iconic reactions in organic chemistry. It is a modern representation of Meerwein’s famous experiment from which he inferred a carbocation intermediate, deduced from studying the rate of enantiomerization of isobornyl chloride when treated with the Lewis acid SnCl4.


The SN-1 Reaction live!

Friday, April 3rd, 2009

Pericyclic assistance for SN-1 solvolysis

Friday, April 3rd, 2009
Pericylically assisted solvolysis. Click above to see model.

Click on diagram to see model.