CLiAl₂E and CLi₂AlE (E = P, As, Sb, Bi): Planar Tetracoordinate Carbon Clusters with 16 and 14 Valence Electrons.

ABSTRACT: The strategy to remove the lone pairs of ligands combined with the bonding similarity between Li and Al have been utilized to design new planar tetracoordinate carbon (ptC) species C _2v CLiAl₂E and CLi₂AlE based on ptC global minima CAl₃E (E = P, As, Sb, Bi) clusters. The explorations of potential energy surfaces and high-level CCSD(T) calculations indicate that these planar tetracoordinate carbon (ptC) species with 16 and 14 valence electrons (ve) are the global minima except for CLiAl₂P. Bonding analyses reveal that there is one ? and three ? bonds between C and ligands, one delocalized ? bond between the peripheral ligands, and three/two lone pairs for CLiAl₂E and CLi₂AlE (E = P, As, Sb, Bi). Especially, the C=E double bonds are crucial for the stabilities of these ptC clusters. The ptC core is governed by 2? + 6? bonding, which conforms to the 8-electron counting. Born-Oppenheimer molecular dynamics (BOMD) simulations reveal that CLiAl₂E and CLi₂AlE (E = P, As, Sb, Bi) clusters are robust against isomerization and decomposition. The results obtained in this work complete the series of ptC CLi _n Al_3-n E (E = P, As, Sb, Bi; n = 0-3) systems and 18ve, 16ve, 14ve, and 12ve counting.

SUBMITTER: Wu XF 

PROVIDER: S-EPMC6921633 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature