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Volumn , Issue 6, 2004, Pages 1204-1211

The electronic structure of (diiminopyridine)cobalt(I) complexes

Author keywords

Charge transfer; Cobalt; Density functional calculations; NMR spectroscopy; Radicals

Indexed keywords

CHARGE TRANSFER; COBALT COMPOUNDS; ELECTRONIC STRUCTURE; EXCITED STATES; GROUND STATE; LIGANDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 4544273791     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/ejic.200300569     Document Type: Article
Times cited : (139)

References (53)
  • 19
    • 85153266260 scopus 로고    scopus 로고
    • note
    • Burger reported that non-planar structures also form easily for Rh and Ir and are sometimes even preferred.[4] However, in that case they do not become planar when allowed to go unrestricted, and indeed there is no unrestricted solution lower than, the restricted one.
  • 22
    • 85153244943 scopus 로고    scopus 로고
    • note
    • 2 ≈ 1) will occur also for larger singlet-triplet separations. Apparently, that is the case here.
  • 23
    • 85153190151 scopus 로고    scopus 로고
    • note
    • 1 on an equal basis. In any case, results obtained with Equation (1′) would differ only marginally from the ones we calculate with Equation (1).
  • 32
    • 85153284135 scopus 로고    scopus 로고
    • note
    • yz is difficult.
  • 34
    • 85153218062 scopus 로고    scopus 로고
    • note
    • Calculated at the UB3LYP/6-31G* level, see refs.[25-27]
  • 42
    • 0038809151 scopus 로고    scopus 로고
    • Parallel Quantum Solutions, Fayetteville, Arkansas, USA (the Baker optimiser is available separately from PQS upon request)
    • [22a] PQS version 2.4, 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA (the Baker optimiser is available separately from PQS upon request).
    • (2001) PQS Version 2.4
  • 47
    • 85153260475 scopus 로고    scopus 로고
    • note
    • [23d] All calculations were performed using the Turbomole functional "b3-lyp", which is not identical to the Gaussian "B3LYP" functional.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.