Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes

International audienceDFT calculations have been performed on a series of heterobimetallic compounds of the type [MCp][M′Cp](Ind), [M(CO)3][M′(CO)3](Ind) and [M(CO)2][M′(CO)3](Ind) (Ind = Indenyl). The flexibility of the indenyl ligand favors the possibility of the existence of several isomers. The structure and electronic structure of this large family of compounds were analyzed with respect to their total number of electrons (TNE) and the nature of the ancillary ligands. The structures with electron counts lower than 34-TNE adopt the syn configuration to compensate the electronic deficiency. © 2018, Springer-Verlag GmbH Germany, part of Springer Nature

Alkynyl Ruthenium Open Shell Sensors: Optimising the Selectivity towards Fluoride Anion

pas de résum

Electron-Sponge Behavior and Electronic Structures in Cobalt-Centered Pentagonal Prismatic Co11Te7(CO)10 and Co11Te5(CO)15 Cluster Anions (lien).

International audienc

Atomic contributions to zno mechanical properties at negative and positive pressures

Spanish Ministerio de Ciencia e Innovación and Agencia Estatal de Investigación (MCIN/AEI/10.13039/501100011033) as well as the European Regional Development Fund (ERDF, A way of making Europe) through grant PID2021-122585NB-C21(2), and by the Principado de Asturias and the ERDF through grant AYUD/2021/51036. MALTA-Consolider supercomputing center is gratefully acknowledged for its computational facilities. Bachir Zouchoune is grateful to the Algerian DGRSDT (Direction Générale de la Recherche Scientifique et du Développement Technologique) for the financial support