Isomerism and Biradical Character of Tetrapnictide Dianions: A Computational Study.

ABSTRACT: We present a computational study on tetrapnictide dianions Pn ₄ ^2- (Pn = P, As, Sb, Bi), using density functional theory (DFT), coupled-cluster [DLPNO-CCSD(T)] and complete active space self-consistent field (CASSCF) methods. Environmental effects such as solvation and coordination of counterions are included. The calculations reveal that out of three isomers (square-planar, butterfly and capped-triangle), the square planar isomers are generally the most stable. The counterion (Li⁺ and Mg²⁺) used in the calculations have a substantial effect on the relative stabilities. The square planar isomers show considerable biradical character. Calculated reactions toward alkenes indicate that this unusual electronic structure has signi

SUBMITTER: Coburger P 

PROVIDER: S-EPMC7590082 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature