Ab initio and density functional theory study of the electronic structure of rhenium complexes with noninnocent dioxolene ligands › Research Explorer

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Ab initio and density functional theory study of the electronic structure of rhenium complexes with noninnocent dioxolene ligands: Localized vs delocalized valence states

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.1002/qua.26018
Final published version

Original language	English
Article number	26018
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	119
Issue number	23
DOIs	https://doi.org/10.1002/qua.26018
Publication status	Published - 5 Dec 2019

OECD FOS+WOS

Research areas

DFT and CASSCF, dioxolene ligands, electronic structure, metrical oxidation state, rhenium complexes, CATECHOLATE, TRANSITION-METAL-COMPLEXES, APPROXIMATION, SEMIQUINONE, CRYSTAL-STRUCTURE, CORRELATION-ENERGY, IMPLEMENTATION, 2ND-ORDER PERTURBATION-THEORY, BASIS-SETS, TAUTOMERISM

ID: 21047339