메뉴 건너뛰기




Volumn 44, Issue 10, 2005, Pages 3636-3656

Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate π-radical monoanions

Author keywords

[No Author keywords available]

Indexed keywords


EID: 19944392600     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic040117e     Document Type: Article
Times cited : (127)

References (50)
  • 14
    • 0004150157 scopus 로고    scopus 로고
    • Siemens Analytical X-ray Instruments, Inc.; Madison, WI
    • ShelXTL V.5, Siemens Analytical X-ray Instruments, Inc.; Madison, WI, 1994.
    • (1994) ShelXTL V.5
  • 15
    • 0004150157 scopus 로고    scopus 로고
    • University of Göttingen
    • Sheldrick, G. M. ShelXL97; University of Göttingen, 1997.
    • (1997) ShelXL97
    • Sheldrick, G.M.1
  • 47
    • 19944399323 scopus 로고    scopus 로고
    • note
    • The singlet wave function is quite complicated having 62% contribution of the closed shell configuration and 11% from double excitations in the active space, 2% contribution from the configuration with four open shells and still 2% contribution from the quadruple excitation within the active space. Thus, the first-order interacting space of this calculation included up to hextuple excitations relative to the closed shell configuration, which shows that a multireference treatment is hardly avoidable in predicting the ground-state properties of such complicated spin-coupled molecules from correlated ab initio methods. The only state with a simple configurational structure is the quintet state. The population analysis of the correlated density shows indeed 1.8 unpaired electrons on the nickel center and two unpaired electrons delocalized over the ligands, which is in support of the DFT results.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.