How to stop (some) acetals hydrolysing.
Derek Lowe has a recent post entitled " Another Funny-Looking Structure Comes Through". He cites a recent medchem article[1] in which the following acetal sub-structure appears in a promising drug ...
Read ItChemistry
- Analytical Chemistry
- Chemical Information
- Computational Chemistry
- Inorganic Chemistry
- Organic Chemistry
- Physical Chemistry
Could anyone comment on any recent calculated results on the planarity, or lack thereof, of azobenzene?
This question was posted on the CCL (computational chemistry list) by John McKelvey. Here, I give an answer in the form of a search of the CSD (crystal structure database). I was not sure if the qu...
Read ItNew Edition! Getting CAS registry numbers out of WikiData
Source: Wikipedia. CC-BY-SA April this year I blogged about an important SPARQL query for many chemists: getting CAS registry numbers from Wikidata. This is relevant for two reasons: CAS works ...
Read It(Hyper)activating the chemistry journal.
0000-0002-8635-8390 The science journal is generally acknowledged as first appearing around 1665 with the Philosophical Transactions of the Royal Society in London and (simultaneously) the French A...
Read ItIntegrating Cheminformatics and Spectroscopy to Elucidate the Structures of Natural Products
This is a talk I gave at the 5th Brazilian Conference on Natural Products as part of my “spare time” activities and to remain engaged with my passion of NMR, structure elucidation and computational...
Read ItA short history of molecular modelling: 1860-1890.
0000-0002-8635-8390 In 1953, the model of the DNA molecule led to what has become regarded as the most famous scientific diagram of the 20th century. It had all started 93 years earlier in 1860, at...
Read ItA visualization of the anomeric effect from crystal structures.
0000-0002-8635-8390 The anomeric effect is best known in sugars, occuring in sub-structures such as RO-C-OR. Its origins relate to how the lone pairs on each oxygen atom align with the adjacent C-O...
Read ItDeviations from tetrahedral four-coordinate carbon: a statistical exploration.
An article entitled " Four Decades of the Chemistry of Planar Hypercoordinate Compounds" was recently reviewed by Steve Bacharach on his blog, where you can also see comments. Given the recent crys...
Read Itπ-Resonance in thioamides: a crystallographic "diff" with amides.
0000-0002-8635-8390 The previous post explored the structural features of amides. Here I compare the analysis with that for the closely related thioamides. Here is the torsional analysis around th...
Read Itπ-Resonance in amides: a crystallographic reality check.
0000-0002-8635-8390 The π-resonance in amides famously helped Pauling to his proposal of a helical structure for proteins. Here I explore some geometric properties of amides related to the C-N bond...
Read ItOn the Number of Phthalates
On the Number of Phthalates Recently, four cover stories of C&EN magazine were dedicated to the class of molecules called phthalates. Phthalate esters of fatty alcohols are generally used...
Read ItPersonal web pages on digital repositories.
The university sector in the UK has quality inspections of its research outputs conducted every seven years, going by the name of REF or Research Excellence Framework. The next one is due around 20...
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