November 30th, 2016
In an earlier post, I searched for small C-C-C angles, finding one example that was also accompanied by an apparently exceptionally long C-C bond (2.18Å). But this arose from highly unusual bonding giving rise not to a single bond order but one closer to one half! How long can a “normal” (i.e single) C-C bond get, a question which has long fascinated chemists.
Read the rest of this entry »
Tags: Aviation, Bond order, Carbon–carbon bond, Chemical bond, chemical bonding, naive search, search query, single bond
Posted in crystal_structure_mining, Interesting chemistry | No Comments »
November 25th, 2016
Another conference, a Cambridge satellite meeting of OpenCon, and I quote here its mission: “OpenCon is a platform for the next generation to learn about Open Access, Open Education, and Open Data, develop critical skills, and catalyze action toward a more open system of research and education” targeted at students and early career academic professionals. But they do allow a few “late career” professionals to attend as well!
Read the rest of this entry »
Tags: Academia, author, chemist, City: Cambridge, Company: Twitter, ELife, Erin McKiernan, keynote speaker, Max Planck Society, programmer, Simon Deakin, Social Media & Networking, speaker, Technology/Internet, Wellcome Trust
Posted in Chemical IT, General | 3 Comments »
November 14th, 2016
Chloroform, often in the deuterated form CDCl3, is a very common solvent for NMR and other types of spectroscopy. Quantum mechanics is increasingly used to calculate such spectra to aid assignment and the solvent is here normally simulated as a continuum rather than by explicit inclusion of one or more chloroform molecules. But what are the features of the hydrogen bonds that form from chloroform to other acceptors? Here I do a quick search for the common characteristics of such interactions.
Read the rest of this entry »
Tags: chemical shifts, Chloroform, Deuterated chloroform, Deuterated methanol, Hydrogen bond, Nuclear magnetic resonance, spectroscopy
Posted in crystal_structure_mining | 5 Comments »
November 10th, 2016
This is sent from the Pidapalooza event in Reykjavik, Iceland, and is a short collection of notable things I learnt or which attracted my attention.
Read the rest of this entry »
Tags: active site, Bill Gates, City: Reykjavik, Country: Iceland, scientist, social media, Technology/Internet
Posted in Chemical IT | 1 Comment »
November 1st, 2016
I am now inverting the previous question by asking what is the largest angle subtended at a chain of three connected 4-coordinate carbon atoms? Let’s see if further interesting chemistry can be unearthed.
Read the rest of this entry »
Tags: Angle, metal, Subtended angle
Posted in crystal_structure_mining, Interesting chemistry | 1 Comment »
October 31st, 2016
Is asking a question such as “what is the smallest angle subtended at a chain of three connected 4-coordinate carbon atoms” just seeking another chemical record, or could it unearth interesting chemistry?
Read the rest of this entry »
Tags: animation, Bicyclic molecule, chemical record, Chemistry, City: Cambridge, Cycloalkane, Cyclopropanes, Java, Molecular geometry, Organic chemistry, potential energy surface, Safari, Web browser, X-ray
Posted in crystal_structure_mining, reaction mechanism | 7 Comments »
October 16th, 2016
After sixty years of searching, the first non-templated double helical carbon-free inorganic molecular structure has been reported.[cite]10.1002/adma.201603135[/cite] That is so neat that I thought to load the 3D coordinates here for you to interact with and then to explore the prospect of using these coordinates to add some value with e.g. some chiroptical calculations.
Read the rest of this entry »
Posted in Chemical IT, crystal_structure_mining | 2 Comments »
October 13th, 2016
Chemists are as fond of records as any, although I doubt you will find many chemical ones in the Guinness world records list. Polytriangulanes chase how many cyclopropyl 3-rings can be joined via a vertex. Steve Bachrach on his blog reports some recent work by Peter Schreiner and colleagues[cite]10.1021/acs.jctc.6b00669[/cite] and the record for catenation of such rings appears to be 15. This led me to think about some other common atoms and groups. Here I have searched for crystal structures only; there may be examples of course for which no such data has been reported.
Read the rest of this entry »
Posted in crystal_structure_mining | 3 Comments »
October 9th, 2016
Previously, a mechanistic twist to the oxidation of imines using peracid had emerged. Time to see how substituents respond to this mechanism.
Read the rest of this entry »
Tags: Functional groups, Imine, Nitrone, NME2, Oxaziridine
Posted in reaction mechanism | No Comments »
October 4th, 2016
Peter Murray-Rust and I are delighted to announce that the 2016 award of the Bradley-Mason prize for open chemistry goes to Jan Szopinski (UG) and Clyde Fare (PG).
Read the rest of this entry »
Tags: Analytical chemistry, chemical information, chemical insight, Cheminformatics, Chemistry, Chemometrics, Clyde Fare, Company: GitHub, computation chemical research projects, computational chemistry, computing, Cross-platform software, driver, GitHub, Jan Szopinski, machine learning, open sourcing software development, opensource healthchecker software, Peter Murray-Rust, public web sites, Python, quantum chemical calculation, quantum chemical codes, quantum chemical data, quantum chemical research, Quotation, Server & Database Software, simulation, Software, supervisor, sustainable software conference prize, Technology/Internet
Posted in Bradley-Mason Prize for Open Chemistry | No Comments »