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Theoretical study on inverse sandwiches [M(AIP)] 2 (C 4 H 4 ) (M = V, Cr): High spin multiplicity of septet and nonet
Author(s) -
Liu Nannan,
Wang Jian
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25524
Subject(s) - multiplicity (mathematics) , unpaired electron , singlet state , dissociation (chemistry) , inverse , electron , chemistry , crystallography , cumulene , ligand (biochemistry) , stereochemistry , atomic physics , physics , molecule , excited state , nuclear physics , mathematical analysis , geometry , mathematics , biochemistry , receptor , organic chemistry
The experimental synthesis of quintet [V(AIP)] 2 (μ‐C 6 H 6 ) and septet [Cr(AIP)] 2 (μ‐C 6 H 6 ) analogues provide a new strategy to produce high spin multiplicity by utilizing inverse sandwiches. Aiming to design higher spin multiplicity, [M(AIP)] 2 (μ‐C 4 H 4 ) (M = Cr, V) using C 4 H 4 as central ligand are theoretically proposed. For [V(AIP)] 2 (μ‐C 4 H 4 ), the most stable isomer group contains the septet and the open‐shell singlet isomers, which have three unpaired electrons on each V atoms. For [Cr(AIP)] 2 (μ‐C 4 H 4 ), the most stable isomer group contains the septet and the nonet isomers, which have three and four unpaired electrons on each Cr atoms, respectively. The dissociation energies indicate that the above [M(AIP)] 2 (μ‐C 4 H 4 ) are as stable as the available [M(AIP)] 2 (μ‐C 6 H 6 ). It would be a reasonable strategy using C 4 H 4 as central ligand to induce the higher spin multiplicity of inverse sandwiches.