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

Yuemin Liu, Salah S Massoud, Oleg N Starovoytov, Tariq Altalhi, Yunxiang Gao, Boris I Yakobson

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Article in Nanomaterials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1 citing paper in PubMed.

Fundamental and Applied Aspects of Physics in Low-Dimensional Systems.Nanomaterials (Basel, Switzerland) · 2026
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6 authors.

Yuemin LiuDepartment of Chemistry, Prairie View A&M University, Prairie View, TX 77446, USA.

Salah S MassoudDepartment of Chemistry, University of Louisiana at Lafayette, Lafayette, LA 70504, USA.ORCID 0000-0001-7177-2997

Oleg N StarovoytovCenter for Computation and Technology Services, Louisiana State University, Baton Rouge, LA 70803, USA.ORCID 0000-0002-5784-7312

Tariq AltalhiChemistry Department, Taif University, Taif 21974, Saudi Arabia.ORCID 0000-0002-5470-8579

Yunxiang GaoDepartment of Chemistry, Prairie View A&M University, Prairie View, TX 77446, USA.ORCID 0000-0002-3522-5838

Boris I YakobsonDepartment of Materials Science and NanoEngineering, Rice University, Houston, TX 77005, USA.

Funding

Department of Energy FOA Number 0002931

6 · The paper itself

Abstract

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 performed for Co(II) complexes with a tripodal tetradentate phenolate-amine ligand using MP2/aug-cc-pvdz, MP2/Def2svp, and CASSCF/Def2svp methods. The Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis unravels that Co(II) ions form unusual coordinate quasi-double bonds with ligand oxygen donor atoms, and the bond strengths range from 142.01 kcal/mol to 167.36 kcal/mol but lack further spectrometric evidence. The average 151.70 kcal/mol of the Co(II-O coordinates quasi-double bonds are formed mainly by two lone pairs of electrons from the ligand phenolate donor oxygen atoms. Dispersion forces contribute 24%, 28%, 27%, and 31% to the Co(II)-ligand interaction. Theoretical results of ZFS D, transversal ZFS E, and g-factor agree well with the experimental values. Magnetic susceptibility parameters calculated based on 5 doublet roots account for 85% of results computed 40 doublet roots are specified. These insights may aid in the rational design of SMM materials and Co(II) porphyrin fullerene conjugate for CO

Indexed as

cobalt (II) complexcoordinate quasi-double bonddispersion forcemagnetic susceptibilitysecond order perturbation theory analysissingle molecule magnettripod ligandszero field splitting (ZFS)

Identifiers

PMID40559301

DOI10.3390/nano15120938

PMCPMC12196050

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