An explicit account of solvation is essential for modeling Suzuki-Miyaura coupling in protic solvents

We compared explicit and implicit solvation approaches in modeling the free energy profile of the final step of Suzuki-Miyaura coupling. Both approaches produced similar ΔG(≠) in all the studied solvents (benzene, toluene, DMF, ethanol, and water). Solvation free energies of individual reaction comp...

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Veröffentlicht in:	Dalton transactions : an international journal of inorganic chemistry 2015-01, Vol.44 (40), p.17795-17799
Hauptverfasser:	Zeifman, Alexey A, Novikov, Fedor N, Stroylov, Victor S, Stroganov, Oleg V, Svitanko, Igor V, Chilov, Ghermes G
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Correlation Ethanol Ethyl alcohol Free energy Joining Solvation Solvents Toluene
Online-Zugang:	Volltext
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