Quantum Mechanics MP2 and CASSCF Study of Coordinate Quasi-Double Bonds in Cobalt(II) Complexes as Single Molecule Magnets

Quantum Mechanics MP2 and CASSCF Study of Coordinate Quasi-Double Bonds in Cobalt(II) Complexes as Single Molecule Magnets

Co(II) complexes have shown promising applications as single-molecule magnets (SMMs) in quantum computing and structural biology. Deciphering the Co(II) complexes may facilitate the development of SMM materials. Structural optimizations and calculations of chemical and magnetic properties were perfo...

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Bibliographic Details
Main Authors: Yuemin Liu, Salah S. Massoud, Oleg N. Starovoytov, Tariq Altalhi, Yunxiang Gao, Boris I. Yakobson
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Nanomaterials
Subjects:
coordinate quasi-double bond
cobalt (II) complex
tripod ligands
single molecule magnet
second order perturbation theory analysis
zero field splitting (ZFS)
Online Access:https://www.mdpi.com/2079-4991/15/12/938
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