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Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)
Ist Teil von
Journal of molecular modeling, 2015-08, Vol.21 (8), p.205-205, Article 205
Ort / Verlag
Berlin/Heidelberg: Springer Berlin Heidelberg
Erscheinungsjahr
2015
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Investigation of the metallophilic interactions of the title coinage-metal halide series, CMX (CM = Ag and Cu, X = F − I), and their cationic and anionic systems, were performed at CCSD(T) theoretical level with extended basis sets. Natural bond orbital analysis shows that the interactions come mainly from the overlap of the
sp
hybrid on the halogen and the
spd
hybrid on the coinage-metal atom. Electron density deformation analysis demonstrates a pronounced electron accumulation in the interaction region between the heavier X and the coinage-metal atoms, and suggests a covalent character of the interaction. Positive Laplacian values and negative total energy densities at bond critical points (BCPs) show the “intermediate” character of the interactions. Reduced density gradient analysis visualizes the interaction; a linear relationship between energy densities and eigenvalues can be found at BCPs.