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Volumn 46, Issue 1, 2007, Pages 5-7

Influence of electron-attractor substituents on the magnetic properties of Ni(II) string complexes

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EID: 33846452121     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic061705q     Document Type: Article
Times cited : (21)

References (27)
  • 1
    • 23744465061 scopus 로고    scopus 로고
    • 3rd ed, Cotton, F. A, Murillo, C. A, Walton, R. A, Eds, Springer-Science and Business Media, Inc, New York
    • (a) Berry, J. F. In Multiple Bonds between Metal Atoms, 3rd ed.; Cotton, F. A., Murillo, C. A., Walton, R. A., Eds.; Springer-Science and Business Media, Inc.: New York, 2005.
    • (2005) Multiple Bonds between Metal Atoms
    • Berry, J.F.1
  • 23
    • 33846436213 scopus 로고    scopus 로고
    • Calculations and geometry optimizations have been carried out using the DFT formalism with the B3LYP exchange-correlation functional. All-electron valence double-ζ basis sets (D95V) were used to describe C, O, and H atoms. Full double-ζ (D95) bases were used, supplemented with one and two d-type polarization functions for N and S, respectively. The valence shell of Ni was described at the double-ζ level, and the Ne core was modeled with the Los Alamos core potential. The antiferromagnetic low-spin state of 3′ has been characterized using the broken-symmetry approach within the framework of the Heisenberg Hamiltonian, defined as Ĥ, 2J ABŜA·ŜB. We used the approximate projection proposed by Yamaguchi et al.16 More details can be found in ref 9
    • 16 More details can be found in ref 9.
  • 24
    • 33846431397 scopus 로고    scopus 로고
    • Frisch, M. J.; et al. Gaussian03, revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.
    • Frisch, M. J.; et al. Gaussian03, revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.