Assessment of reactivities with explicit and implicit solvent models: QM/MM and gas-phase evaluation of three different Ag-catalysed furan ring formation routes
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Media type:
E-Article
Title:
Assessment of reactivities with explicit and implicit solvent models: QM/MM and gas-phase evaluation of three different Ag-catalysed furan ring formation routes
Contributor:
Fehér, Péter Pál;
Stirling, András
Published:
Royal Society of Chemistry (RSC), 2019
Published in:
New Journal of Chemistry, 43 (2019) 39, Seite 15706-15713
Language:
English
DOI:
10.1039/c9nj04003j
ISSN:
1144-0546;
1369-9261
Origination:
Footnote:
Description:
A representative reaction illustrates cases where strong solvent–solute interactions can be sufficiently well captured by continuum solvation model rendering QM/MM unnecessary.