Posts Tagged ‘Nuclear magnetic resonance’
Sunday, August 26th, 2018
In the previous post, I investigated the mechanism of cyclopropanation of an enal using a benzylic chloride using a quantum chemistry based procedure. Here I take a look at the NMR spectra of the resulting cyclopropane products, with an evaluation of the original stereochemical assignments.[1]
(more…)
References
-
M. Meazza, A. Kowalczuk, S. Watkins, S. Holland, T.A. Logothetis, and R. Rios, "Organocatalytic Cyclopropanation of (E)-Dec-2-enal: Synthesis, Spectral Analysis and Mechanistic Understanding", Journal of Chemical Education, vol. 95, pp. 1832-1839, 2018. http://dx.doi.org/10.1021/acs.jchemed.7b00566
Tags:Benzyl group, Chemistry, Cyclopropanation, cyclopropane products, Cyclopropanes, Nuclear magnetic resonance, Organic chemistry, Organic reactions, Protecting groups
Posted in Interesting chemistry | No Comments »
Friday, March 31st, 2017
Occasionally one comes across a web site that manages to combine being unusual, interesting and also useful. Thus www.molinsight.net is I think a unique chemistry resource for blind and visually impaired students.
(more…)
Tags:Chemistry, Electromagnetic radiation, Infrared, Infrared spectroscopy, Multimodal interaction, Nuclear magnetic resonance, open source chemical structure editors, Sonification, spectroscopy, stereochemical utilities
Posted in Interesting chemistry | No Comments »
Thursday, March 30th, 2017
In an era when alternative facts and fake news afflict us, the provenance of scientific data becomes ever more important. Especially if that data is available as open access and exploitable by others for both valid scientific reasons but potentially also by those with other motives. Here I consider the audit trail that might serve to establish data provenance in one typical situation in chemistry, the acquisition of NMR instrumental data.
(more…)
Tags:Acquisition, Archival science, author, collection software, Company: NMR, data, Data management, data processing software, Evidence law, instrument data collection software, local authentication systems, Mestrenova, MestreNova system, Nuclear magnetic resonance, principal investigator, Provenance, Scientific method, service manager, spectrometer software, supervisor, Technology/Internet, Terminology
Posted in Chemical IT | 2 Comments »
Monday, 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.
(more…)
Tags:chemical shifts, Chloroform, Deuterated chloroform, Deuterated methanol, Hydrogen bond, Nuclear magnetic resonance, spectroscopy
Posted in crystal_structure_mining | 5 Comments »
Monday, August 1st, 2016
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.
(more…)
Tags:Acrobat, analysis software, chemical, Chemistry, City: San Diego, format type chemical/x-mnpub, media type, Mestrenova, non-commercial open software packages, Nuclear magnetic resonance, Nuclear magnetic resonance spectra database, Nuclear magnetic resonance spectroscopy, PDF, public key, Science, Scientific method, spectroscopy, Technology/Internet
Posted in Chemical IT | 3 Comments »
Wednesday, March 16th, 2016
At the ACS conference, I have attended many talks these last four days, but one made some “connections” which intrigued me. I tell its story (or a part of it) here.
(more…)
Tags:Archive formats, chemical structure, ELN, Nuclear magnetic resonance, PDF, research data management, spectroscopy, suitable processing software, XML, Zip
Posted in Chemical IT | 1 Comment »