BONDING ANALYSIS IN SOLID STATE COMPOUNDS: BORON CARBON OF RARE EARTH METALS

The combination of boron and carbon elements with rare earth metals leads to the formation of materials having interestingphysical and structural properties. In theses compounds of formula MxByCz, The non-metal atoms form either two-dimensionalnetworks, or mon-dimensional zig-zag chains, or finite linear units of various length. The dimensionality of boron-carbonsublattice is related to the average valence electron count (VEC) per light atom (B or C). The bonding properties of rare earthmetal boron carbide compounds are analysed by means of extend Hückel tight-binding calculations. Results indicate that thesecompounds can be described in first approximation as being built of anionic units interacting with not fully oxidized metalliccations

STRUCTURE ELECTRONIQUE D’UN COMPOSE AU PRASEODYME PRBN2 ELECTRONIC STRUCTURE OF A PRASEODYM COMPOUND PRBN2

Le composé PrBN2 fait partie de la famille des boronitrures de terres-rare qui présentent un grand intérêttechnologique vu leurs propriétés physiques intéressantes. Dans le but d’éclaircir et étudier sa structureélectronique, pour pouvoir déduire les propriétés physiques qui en d écoulent, des calculs du type Hûckelétendue dans l’approximation des liaisons fortes ont été effectués sur ce composé. PrBN2 is one of the most principle compounds including the boronitides of rare- earth familly, which present agreat technological interest regarding it’s important physical properties . The aim of this work is to clarify andstudy the physical (magnetical, electrical) properties. EHT calculations, in the tight binding approximation hasbeen made on this compound

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

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

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