Journal
CHEMICAL PHYSICS LETTERS
Volume 713, Issue -, Pages 203-209Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2018.10.039
Keywords
Superhalogen; Pseudohalogen ligand; Vertical electron detachment energy; Extra electron distribution; Theoretical calculation
Funding
- National Natural Science Foundation of China [21573089]
- State Key Development Program for Basic Research of China [2013CB834801]
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A series of hetero-binuclear superhalogen anions involving cyanide and/or isocyanide ligands have been theoretically characterized. Large VDEs (5.831-8.409 eV) confirm the superhalogen nature of these anions. A smaller M or a larger M' central atom can bring a larger VDE value to such anions. The LiMgL4--B (L = CN/NC) isomer possesses the largest VDE value because its extra electron is evenly shared by the three bridging L ligands. For the other anions, the isomers possess relatively larger VDE values when the extra electron is localized on the terminal cyanide instead of isocyanide ligand.
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