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T1 Challenges in the computational modelling of bimetallic C–H activation processes
A1 Mu, Manting
A1 Peñas de Frutos, Marconi Nicolás
A1 García Melchor, Max
K1 Bimetallic complexes
K1 C-H metallation
K1 Ion-pairs
K1 Donor effects
K1 Ligand scrambling
K1 Solvent effects
K1 Density functional theory
K1 Reaction mechanisms
K1 Noncovalent interaction analysis
K1 Electronic structure
K1 Microkinetic modelling
K1 23 Química
AB Bimetal lic reagents fea tur ing one main-group el e ment and a first-row tran si tion metalcen tre have been the fo cus of ex ten sive re search due to their nu mer ous ap pli ca tions.In par tic u lar, the re gios e lec tive ac ti va tion of C–H bonds us ing bimetal lic com plexeshas at tracted sig nif i cant at ten tion be cause of the ubiq ui tous pres ence of these bondsin or ganic com pounds, as well as the mild re ac tion con di tions and good atom econ -omy that these com plexes of fer. How ever, their re ac tiv ity is of ten not well un der -stood, which has prompted den sity func tional the ory (DFT) stud ies to shed light intothe un der ly ing mech a nisms. In this chap ter, we re view some of the chal lenges as so ci -ated with the com pu ta tional mod el ling of bimetal lic C–H met al la tion processes (andre lated re ac tions) which may com pro mise the con clu sions drawn from these stud ies.Some il lus tra tive ex am ples are pro vided to high light, for in stance, the of ten-ne -glected ef fects that silent donors and non-in no cent sol vents can have on chem i calspe ci a tion and lig and scram bling with bimetal lic sys tems, which in ti mately de ter -mine their chem i cal re ac tiv ity. In ad di tion, we dis cuss the im por tance of choos ing anap pro pri ate the o ret i cal model when deal ing with ion-pair species and out line somecom pu ta tional tools to get fur ther in sights into rel e vant in ter ac tions in flu enc ing sta -bil ity, while also ex am in ing their po ten tial uses and mis uses. Fi nally, we dis cuss anap proach that com bines hy brid sol va tion mod els and mi cro ki netic mod el ling to cor -rectly de scribe the in flu ence of co or di nat ing sol vents on chem i cal re ac tiv ity.
PB Elsevier
SN 978-0-443-18890-9
YR 2024
FD 2024
LK https://uvadoc.uva.es/handle/10324/67704
UL https://uvadoc.uva.es/handle/10324/67704
LA eng
NO Advances in Organometallic Chemistry. 2014
NO Producción Científica
DS UVaDOC
RD 27-dic-2024