GEMS, a tool for microspeciation analysis from NMR data fitting Article Swipe
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1016/j.chemolab.2022.104672
A new software is for microspeciation solving has been developed: the GEneral Microspeciation Solver (GEMS) which implements Cluster Expansion Techniques and Symmetry Simplification. It has been used to treat NMR data from the protonation sequences of a group of azamacrocycles with three protonation centres each. These data have been recorded and analysed in order to ascertain the microspeciation scheme. The protonation scheme for 3, 6, 9-triaza-1-(2, 6)-pyridinacyclodecaphane (L1) and 3, 6, 9-triaza-1-(1, 3)-benzenacyclodecaphane (L2) shows that the second protonation induces a rearrangement of the protons in order to minimise electrostatic repulsion. For the 6-(2-aminoethyl)-3, 6, 9-triaza-1-(2, 6)-pyridinacyclodecaphane (L3) the primary amino group is protonated first and then, the secondary ones.
Related Topics To Compare & Contrast
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.chemolab.2022.104672
- OA Status
- hybrid
- Cited By
- 3
- References
- 25
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4296520240