Posts Tagged ‘gas phase model’

Joining up the pieces. Peroxidation of ethyne.

Monday, July 9th, 2012
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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.

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

Friday, January 7th, 2011
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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.

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The structure of the hydrogen ion in water.

Sunday, February 21st, 2010
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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.

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Chemical intimacy: Ion pairs in carbocations

Monday, January 11th, 2010
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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.

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The SN-1 Reaction live!

Friday, April 3rd, 2009

Pericyclic assistance for SN-1 solvolysis

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

Click on diagram to see model.

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