Title :

Rationalizing the Reactivity of Mixed Allyl Rare-Earth Borohydride Complexes with DFT Studies

Author(s) :

Fadlallah, Sami [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Jothieswaran, Jashvini [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Del Rosal, Iker [Auteur]
Laboratoire de physique et chimie des nano-objets [LPCNO]
Maron, Laurent [Auteur correspondant]
Laboratoire de physique et chimie des nano-objets [LPCNO]
Bonnet, Fanny [Auteur correspondant]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Visseaux, Marc [Auteur correspondant]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]

Journal title :

Catalysts

Volume number :

10

Pages :

820

Publisher :

MDPI

Publication date :

2020-07-22

HAL domain(s) :

Chimie/Polymères
Chimie/Matériaux

English abstract : [en]

The reactivity of rare-earth complexes RE(BH4)2(C3H5)(THF)x (RE = La, Nd, Sm, Y, Sc) toward the Ring-Opening Polymerization (ROP) of ε-caprolactone (ε-CL) was rationalized by Density Functional Theory (DFT) calculations. ...
Show more >The reactivity of rare-earth complexes RE(BH4)2(C3H5)(THF)x (RE = La, Nd, Sm, Y, Sc) toward the Ring-Opening Polymerization (ROP) of ε-caprolactone (ε-CL) was rationalized by Density Functional Theory (DFT) calculations. Even if the polymerization reaction can be initiated by both RE-(BH4) and RE-allyl bonds, experimental investigations have shown that the initiation via the borohydride ligand was favored, as no allyl group could be detected at the chain-end of the resulting polymers. DFT studies could confirm these observations, as it was highlighted that even if the activation barriers are both accessible, the allyl group is not active for the ROP of ε-CL due to the formation of a highly stable intermediate that disfavors the subsequent ring-opening.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRA
ENSCL

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Ingénierie des Systèmes Polymères
Méthodologie organométallique pour la catalyse homogène (MOCAH)

Submission date :

2020-07-22T10:35:11Z
2020-08-31T10:19:00Z