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Volumn 50, Issue 6, 2011, Pages 2112-2124

Theoretical insights into the magnetostructural correlations in Mn 3-based single-molecule magnets

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EID: 79954429010     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic1023482     Document Type: Article
Times cited : (26)

References (66)
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    • 4 mpkoH = 2-pyridyl ketone oxime complex possessing trigonal symmetry has been performed in: However, because of some essential differences between the two families sao-R and mpko-R as to the different coordinations of the bridging ligand the presence of carboxylato bridging ligands, a direct comparison between them is not feasible
    • 4) (mpkoH = 2-pyridyl ketone oxime) complex possessing trigonal symmetry has been performed in: Stamatos, T. C.; Foguett-Albiol, D.; Lee, S. C.; Stoumpos, C. C.; Raptopoulou, C. P.; Terzis, A.; Wernsdorfer, W.; Hill, S. O.; Perlepes, S. P.; Christou, G. J. Am. Chem. Soc. 2007, 129, 9484. However, because of some essential differences between the two families sao-R and mpko-R as to the different coordinations of the bridging ligand (the presence of carboxylato bridging ligands), a direct comparison between them is not feasible.
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 9484
    • Stamatos, T.C.1    Foguett-Albiol, D.2    Lee, S.C.3    Stoumpos, C.C.4    Raptopoulou, C.P.5    Terzis, A.6    Wernsdorfer, W.7    Hill, S.O.8    Perlepes, S.P.9    Christou, G.10
  • 47
    • 0003984036 scopus 로고    scopus 로고
    • version 2.6-35; Becker, U.; Ganyushin, D.; Hansen, A.; Liakos, D. G.; Kollmar, C.; Kossmann, S.; Petrenko, T.; Reimann, C.; Riplinger, C.; Sivalingam, K.; Valeev, E.; Wennmohs, F.; Wezisla, B., Contributors; Lehrstuhl fur Theoretische Chemie: Bonn, Germany, Feb
    • Neese, F. ORCA-An Ab Initio, Density Functional and Semiemprical Program Package, version 2.6-35; Becker, U.; Ganyushin, D.; Hansen, A.; Liakos, D. G.; Kollmar, C.; Kossmann, S.; Petrenko, T.; Reimann, C.; Riplinger, C.; Sivalingam, K.; Valeev, E.; Wennmohs, F.; Wezisla, B., Contributors; Lehrstuhl fur Theoretische Chemie: Bonn, Germany, Feb. 2007.
    • (2007) ORCA - An Ab Initio, Density Functional and Semiemprical Program Package
    • Neese, F.1
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    • 22944484208 scopus 로고
    • Ahlrichs auxiliary basis sets for density fitting were obtained from the Turbomole basis set library under ftp.chemie.unikarlsruhe.de/pub/jbasen
    • The Ahlrichs auxiliary basis sets (for density fitting) were obtained from the Turbomole basis set library under ftp.chemie.unikarlsruhe.de/pub/ jbasen. Eichkorn, K.; Treutler, O.; Ohm, H.; Haser, M; Ahlrichs, R. Chem. Phys. Lett., 1995, 240, 283.
    • (1995) Chem. Phys. Lett. , vol.240 , pp. 283
    • Eichkorn, K.1    Treutler, O.2    Ohm, H.3    Haser, M.4    Ahlrichs, R.5
  • 66
    • 79954442911 scopus 로고    scopus 로고
    • 3 charges, 0 and 3-, respectively. However, calculations with a chargecompensating polarizable continuum within the COSMO model show that this is not the case cf. Table 2
    • 3 charges, 0 and 3-, respectively. However, calculations with a chargecompensating polarizable continuum within the COSMO model show that this is not the case (cf. Table 2).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.