Abstract
WW and WX bonds in a series of trigonal prismatic [X@W6Cl18]n (n = 0, −2, −4 for X = C; n = 1, −1, −3 for X = N) clusters were studied using the methods of Electron Localization Function (ELF) and the Atoms In Molecules (AIM) along with the molecular orbital (MO) approach. The [X@W6Cl18]n clusters contain two {W3} fragments which form a trigonal prism. Each {W3} fragment is characterized by a three-center bond and three two-center bonds. The carbon or the nitrogen atom encapsulated in the center of the trigonal prism influence intertriangular WW bonds. The bonding pattern of {W3} fragments are preserved even in four-electron reduced clusters. The inter-triangular bonding is mainly due to the interactions of two tungsten atoms with the central C or N atom and is associated with the formation of a heteroatomic three-center bond.
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