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Volumn 35, Issue 12, 1996, Pages 3484-3491

Spin-Transition and Ferromagnetic Interactions in Copper(II) Complexes of a 3-Pyridyl-Substituted Imino Nitroxide. Dependence of the Magnetic Properties upon Crystal Packing

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EID: 0000495528     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic951295y     Document Type: Article
Times cited : (114)

References (42)
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    • Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280 (included in the UniChem 2.3 package from Cray Research, Inc., Mendota, Heights, MN, 1994). The Dgauss program uses Gaussian basis sets optimized for DFT calculations. A double ζ split-valence plus polarization basis set, DZVP, was used. Contracted basis sets were taken from: Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
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    • package from Cray Research, Inc., Mendota, Heights, MN
    • Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280 (included in the UniChem 2.3 package from Cray Research, Inc., Mendota, Heights, MN, 1994). The Dgauss program uses Gaussian basis sets optimized for DFT calculations. A double ζ split-valence plus polarization basis set, DZVP, was used. Contracted basis sets were taken from: Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
    • (1994) UniChem 2.3
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    • 0001470765 scopus 로고
    • Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280 (included in the UniChem 2.3 package from Cray Research, Inc., Mendota, Heights, MN, 1994). The Dgauss program uses Gaussian basis sets optimized for DFT calculations. A double ζ split-valence plus polarization basis set, DZVP, was used. Contracted basis sets were taken from: Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
    • (1992) Can. J. Chem. , vol.70 , pp. 560
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    • Salahub, D. R., Zerner, M. C., Eds.; ACS Symposium Series 394; American Chemical Society; Washington, D.C., and references cited therein
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    • note
    • In some cases the nonlocal corrections were included self-consistently. This procedure was time consuming, and the spin populations and orbital energies did not show significant differences from the LSD calculations.
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    • note
    • The level of theory was increased by performing the nonlocal correction in every SCF step. Triple ζ basis sets were also introduced for both Cu and the lighter elements. Neither of these trials indicated that our method was insufficient. The effect of changing the CF3 groups to hydrogens were probed by performing calculations on imino-coordinated fragments: Cu(hfac)2(IM-3Py**) and Cu(pb)2(IM-3Py**). Changes in spin populations and in the nature of the magnetic orbitals were negligible. Comparison of the fragments IM-3Py, IM-3Py*, IM-3Py**, and NIT-3Py* shows effects on both spin populations and orbital energies, but there are only differences in magnitude and the models all show the same phenomenological behavior.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.