期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 24, 期 43, 页码 11021-11032出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201801631
关键词
deep eutectic solvents; density functional theory; extractive desulfurization; noncovalent interactions; reaction mechanisms
资金
- Project of Shandong Province Emphasis Development Plan [2015GGX107008]
- Shandong Province Natural Science Foundation [ZR2018BA019]
- National Natural Science Foundation of China [21476120]
- Taishan Scholar Engineering Special Funding of Shandong in China [ts201511033]
The formation and extractive desulfurization (EDS) mechanisms of aromatic acid based deep eutectic solvents (DESs) were studied experimentally and through quantum chemistry calculations. Hydrogen bonding and van der Waals forces were investigated as the driving forces for the formation of aromatic acid based DESs by means of H-1 NMR and FTIR spectroscopy, and DFT calculations. The driving forces of EDS were also studied. The results showed that van der Waals forces and other weak interactions were the main diving forces for EDS, and the structures of the aromatic acid based DESs did not change after EDS. The interaction energy between the aromatic acid based DESs and thiophene (TH), benzothiophene (BT), and dibenzothiophene (DBT) were calculated by DFT to understand the EDS order: TH
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