Coburger, Peter and Wolf, Robert and Gruetzmacher, Hansjoerg (2020) Isomerism and Biradical Character of Tetrapnictide Dianions: A Computational Study. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2020 (37). pp. 3580-3586. ISSN 1434-1948, 1099-0682
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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 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 significant implications on the reactivity of thePn(4)(2-)dianions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ISOLATED CYCLO-TETRAARSENDIIDE; BASIS-SETS; VALENCE-BOND; AB-INITIO; DIRADICAL CHARACTER; CRYSTAL-STRUCTURES; 4-MEMBERED RINGS; CHEMICAL-BOND; HARTREE-FOCK; AROMATICITY; Ab initio calculations; Density functional calculations; Heterocycles; Pnicogens; Radicals |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Prof. Dr. Robert Wolf |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 Mar 2021 12:40 |
| Last Modified: | 11 Mar 2021 12:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/43802 |
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