In March, I posted from the ACS meeting in San Diego on the topic of Research data: Managing spectroscopy-NMR, and noted a talk by MestreLab Research on how a tool called Mpublish in the forthcoming release of their NMR analysis software Mestrenova could help. With that release now out, the opportunity arose to test the system.
Anomeric effects at carbon involving lone pairs originating from one or two nitrogens.
July 8th, 2016The previous post looked at anomeric effects set up on centres such as B, Si or P, and involving two oxygen groups attached to these atoms. Here I vary the attached groups to include either one or two nitrogen atoms.[cite]10.14469/hpc/936[/cite]
Anomeric effects at boron, silicon and phosphorus.
July 1st, 2016
The anomeric effect occurs at 4-coordinate (sp3) carbon centres carrying two oxygen substituents and involves an alignment of a lone electron pair on one oxygen with the adjacent C-O σ*-bond of the other oxygen. Here I explore whether other centres can exhibit the phenomenon. I start with 4-coordinate boron, using the crystal structure search definition below (along with R < 0.1, no disorder, no errors).[cite]10.14469/hpc/696[/cite]
How does an OH or NH group approach an aromatic ring to hydrogen bond with its π-face?
June 22nd, 2016I previously used data mining of crystal structures to explore the directing influence of substituents on aromatic and heteroaromatic rings. Here I explore, quite literally, a different angle to the hydrogen bonding interactions between a benzene ring and OH or NH groups.
Exploring the electrophilic directing influence of heteroaromatic rings using crystal structure data mining.
June 21st, 2016This is a follow-up to the post on exploring the directing influence of (electron donating) substituents on benzene[cite]10.1021/acs.jchemed.5b00346[/cite] with the focus on heteroaromatic rings such indoles, pyrroles and group 16 analogues (furans, thiophenes etc).
Why is the carbonyl IR stretch in an ester higher than in a ketone: crystal structure data mining.
June 18th, 2016In this post, I pondered upon the C=O infra-red spectroscopic properties of esters, and showed three possible electronic influences:
A wider look at chlorine trifluoride: crystal structures and data mining.
June 10th, 2016A while ago, I explored how the 3-coordinate halogen compound ClF3 is conventionally analyzed using VSEPR (valence shell electron pair repulsion theory). Here I (belatedly) look at other such tri-coordinate halogen compounds using known structures gleaned from the crystal structure database (CSD).
The geometries of 5-coordinate compounds of group 14 elements.
May 30th, 2016This is a follow-up to one aspect of the previous two posts dealing with nucleophilic substitution reactions at silicon. Here I look at the geometries of 5-coordinate compounds containing as a central atom 4A = Si, Ge, Sn, Pb and of the specific formula C34AO2 with a trigonal bipyramidal geometry. This search arose because of a casual comment I made in the earlier post regarding possible cooperative effects between the two axial ligands (the ones with an angle of ~180 degrees subtended at silicon). Perhaps the geometries might expand upon this comment?