Back in the early 1990s, we first discovered the delights of searching crystal structures for unusual bonding features.[cite]10.1039/P29940000703[/cite] One of the first cases was a search for hydrogen bonds formed to the π-faces of alkenes and alkynes. In those days the CSD database of crystal structures was a lot smaller (<80,000 structures; it’s now ten times larger) and the search software less powerful. So here is an update.
Posts Tagged ‘search software’
π-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach?
Saturday, April 15th, 2017Tags:calculated energy, chemical bonding, Chemistry, Crystal, crystallography, energy, energy calculation, Intermolecular forces, Nature, search query, search software, Supramolecular chemistry
Posted in crystal_structure_mining | 2 Comments »
Molecules of the year? Pnictogen chains and 16 coordinate Cs.
Monday, December 19th, 2016I am completing my survey of the vote for molecule of the year candidates, which this year seems focused on chemical records of one type or another.
Tags:chemical publishing, chemical records, human chemical perception, Matter, metal, Molecule, Nature, search query, search software, Voting
Posted in crystal_structure_mining, Interesting chemistry | 2 Comments »
Deviations from tetrahedral four-coordinate carbon: a statistical exploration.
Sunday, September 6th, 2015An article entitled "Four Decades of the Chemistry of Planar Hypercoordinate Compounds"[cite]10.1002/anie.201410407[/cite] was recently reviewed by Steve Bacharach on his blog, where you can also see comments. Given the recent crystallographic themes here, I thought I might try a search of the CSD (Cambridge structure database) to see whether anything interesting might emerge for tetracoordinate carbon.
Tags:Angle, Cambridge, chemical bonding, Cycloalkane, Cyclopropane, HTML, HTML element, Ligand, metal, search definition, search results, search software, Steve Bacharach
Posted in Chemical IT, crystal_structure_mining | No Comments »