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Exploring the Superhalogen Properties of Polynuclear Structures without Halogen Ligands: A Combined Ab Initio and DFT Study on Triple-Bridged [Mg2L5](-1) (L = -OCN, -SCN) Anions

Li, JF; Yin, B

Yin, B (corresponding author), Northwest Univ, Coll Chem & Mat Sci, Minist Educ, Key Lab Synthet & Nat Funct Mol, Xian 710127, Peoples R China.

JOURNAL OF PHYSICAL CHEMISTRY A, 2021; 125 (16): 3378

Abstract

Via combined ab initio and DFT calculations, 16 [Mg-2(OCN)(5)](-1) and [Mg-2(SCN)(5)](-1) isomers are studied to explore their potentials as superhalo......

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