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Isomerism and Biradical Character of Tetrapnictide Dianions: A Computational Study

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Coburger, Peter ; Wolf, Robert ; Grützmacher, Hansjörg
Date of publication of this fulltext: 28 Jan 2021 11:29

This publication is part of the DEAL contract with Wiley.


We present a computational study on tetrapnictide dianionsPn(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 ...


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