PhD Thesis: Modern NMR Methodologies for the Measurement of Homo- and Heteronuclear Coupling Constants in Small Molecules

Last 21st May 2014 I defended my PhD Thesis entitled: Modern NMR Methodologies for the Measurement of Homo- and Heteronuclear Coupling Constants in Small Molecules


PhD thesis JSauri - Graphical Abstract - Publications


The dissertation is focused on the development of modern NMR methodologies for the measurement of homo- and heteronuclear coupling constants in small molecules, and is presented as a compendium of eight (8) publications that have been published in several peer-reviewed journals as original research papers.  The starting point was the previous experience and knowledge of our research group in that topic. Taking as a reference the selHSQMBC experiment, several features have been implemented in order to design a complete set of different methodologies that allow us to overcome some of the most typical drawbacks regarding such measurements, namely, a) the magnitude of small nJ(CH) (<2-3 Hz), b) the determination of the sign-sensitive information,  and c) measurement in both protonated and non-protonated carbons. In most of the cases the IPAP methodology has been used to achieve an accurate measurement. A spin-state selective technique like the E.COSY pattern, as well as the concept of J-resolved spectroscopy, have been implemented in conjunction with the IPAP methodology to obtain simultaneous measurement of several coupling constants from a single 2D cross-peak. Moreover, advances in the measurement of one-bond proton-carbon coupling constant and geminal proton-proton coupling constants in diastereotopic methylene groups are also presented. Each experiment has been discussed from a methodological point of view. An assessment on its application has been also performed.

Useful Links: Pulse Programs and Data Set Examples, here

© 2014 – 2015, Josep. All rights reserved by the author(s) and Universitat Autonoma de Barcelona except for texts and images already copyrighted by third parties (e.g. journal publishers) and used here under the fair use provision.