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Volumn 127, Issue 32, 2005, Pages 11399-11413

Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; CATALYSIS; COMPLEXATION; ELECTRONIC STRUCTURE; POLARIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS; RUTHENIUM COMPOUNDS; TENSORS; TRANSITION METALS;

EID: 23844450333     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja051811b     Document Type: Article
Times cited : (157)

References (96)
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    • (b) Que, L., Jr. In Bioinorganic Catalysis; Reedijk, J., Ed.; Marcel Dekker: New York, 1993; p 347.
    • (1993) Bioinorganic Catalysis , pp. 347
    • Que Jr., L.1
  • 62
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    • Unpublished results, Würzburg
    • Reviakine, R.; Kaupp, M. Unpublished results, Würzburg 2004.
    • (2004)
    • Reviakine, R.1    Kaupp, M.2
  • 73
    • 2542486449 scopus 로고    scopus 로고
    • for a proper localized implementation of hybrid potentials for g-tensor calculations
    • 2) values pertain to the noninteracting reference system rather than to the real system. For the hybrid functionals, matters are even more complicated, due to the admixture of the nonlocal and nonmultiplicative Hartree-Fock exchange potential (see Arbuznikov, A. V.; Kaupp, M. Chem. Phys. Lett. 2004, 391, 16, for a proper localized implementation of hybrid potentials for g-tensor calculations).
    • (2004) Chem. Phys. Lett. , vol.391 , pp. 16
    • Arbuznikov, A.V.1    Kaupp, M.2
  • 74
    • 0000753626 scopus 로고
    • Such data are nevertheless expected to give a reasonable and useful measure of spin contamination (see, e.g., Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380). In our experience, large spin contamination of the Kohn-Sham calculation signals problems also for EPR parameter calculations (see, e.g., ref 63).
    • (1993) Chem. Phys. Lett. , vol.216 , pp. 380
    • Baker, J.1    Scheiner, A.2    Andzelm, J.3
  • 82
    • 22944459709 scopus 로고    scopus 로고
    • EPR spectroscopy of free radicals in solids. Trends in methods and applications
    • Lund, A., Shiotani, M., Eds.; Kluwer: Dordrecht
    • Kaupp, M. EPR Spectroscopy of Free Radicals in Solids. Trends in Methods and Applications. In Progress in Theoretical Chemistry and Physics; Lund, A., Shiotani, M., Eds.; Kluwer: Dordrecht, 2003; Vol. 10. p 267.
    • (2003) Progress in Theoretical Chemistry and Physics , vol.10 , pp. 267
    • Kaupp, M.1
  • 88
    • 33645398466 scopus 로고    scopus 로고
    • note
    • The relatively low symmetry in the complexes studied here lifts the degeneracy substantially. This justifies the use of perturbation theory as applied in this study.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.