| Full text | |
| Author(s): |
Tavares, Lais C.
;
Penna, Tatiana C.
;
Johnson, Mark
;
Correra, Thiago C.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | ARKIVOC; v. N/A, p. 23-pg., 2020-01-01. |
| Abstract | |
The protonation sites of first and second generation MacMillan catalyst were evaluated using cryogenic ion vibrational predissociation spectroscopy. The comparison with calculated spectra showed that when isolated in the gas phase, the species are protonated at the secondary amine, as would be expected by the difference in free energy of the calculated protomers. The relative energies of the conformers were also calculated for the species in solution using the SMD model, in water, methanol and in a 1:1 (v/v) water:methanol mixture. This comparison indicates that the trends observed in the gas phase are retained in solution, and that the secondary amine is the protonation site regardless the solvent used. [GRAPHICS] . (AU) | |
| FAPESP's process: | 17/20262-0 - Unraveling electrochemical reaction intermediates by mass spectrometry coupled to ion vibrational spectroscopy |
| Grantee: | Tatiana Casselli Penna |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 15/08539-1 - Multi-User Equipment approved in grant 2014/15962-5: ion trap mass spectrometer modified to perform infrared vibrational spectroscopy (IRMPD) |
| Grantee: | Thiago Carita Correra |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 14/15962-5 - Reaction mechanism of asymmetric catalysts by mass spectrometry and gas-phase vibrational ion spectroscopy |
| Grantee: | Thiago Carita Correra |
| Support Opportunities: | Research Grants - Young Investigators Grants |