2026-04-17T07:44:34Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/266122025-03-23T00:42:22Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT
author
Rusconi, Yolanda
author
D’Alterio, Massimo Christian
author
Grillo, Andrea
author
Poater Teixidor, Albert
author
de Rosa, Claudio
author
Talarico, Giovanni
2025-03-23T00:42:21Z
2025-03-23T00:42:21Z
2024-01-19
http://hdl.handle.net/10256/26612
The stereoselective rac-lactide ring opening polymerization (ROP) promoted by enantiopure Salen catalysts has been studied by Density Functional Theory calculations with the aim of understanding the role of the metal atom in both the stereoselectivity and the activity of the process. The results obtained with M = Al, Sc, Y, La were compared to identify the steric and electronic effects deriving from the metal centre by combining a molecular descriptor based on the buried volume percentage (%VBur) and calculations of electronic parameters, including chemical hardness and electrophilicity. Our analysis gave insight into the parameters affecting the outcome of the ROP and we concluded that steric and electronic effects promoting stereoselective polymerization suppress catalyst activity and viceversaThis work was financially supported by the Italian Ministry of University and Research (PRIN 2022, CUP E53D23008360006). This study was carried out within the MICS (Made in Italy–Circular and Sustainable) Extended Partnership funded from the European Union Next-Generation EU (Piano Nazionale di Ripresa e Resilienza (PNRR) – Missione 4 Componente 2, Investimento 1.3 –D.D. 1551.11-10-2022, PE00000004). A.P. is a Serra Húnter Fellow. A.P. received ICREA Academia Prize 2019. We thank the Spanish Ministerio de Ciencia e Innovación for project PID2021-127423NB-I00 and the Generalitat de Catalunya for project 2021SGR623
Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess
Polimerització
Polymerization
Estereoquímica
Stereochemistry
Estereoisòmers
Stereoisomers
Funcional de densitat, Teoria del
Density functionals
The metal role on the activity and stereoselectivity of ring opening polymerization of racemic lactide promoted by Salen catalysts
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed