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Volumn 23, Issue 6, 2002, Pages 401-416

Structural and electronic features of o-phenylenediamido complexes of group 6 metals in different oxidation states

Author keywords

DFT calculations; Diamido diimino chelates; Group 6 metals

Indexed keywords

BENZENE DERIVATIVE; CHELATE; METAL; METAL COMPLEX;

EID: 0036877092     PISSN: 02603594     EISSN: None     Source Type: Journal    
DOI: 10.1080/02603590216081     Document Type: Article
Times cited : (14)

References (56)
  • 11
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    • 0036321462 scopus 로고    scopus 로고
    • See for example: Masui, H., Lever, A. B. P., Auburn, P. R. 1991. Inorg. Chem. 30, 2402. (a) Vlcek, A. Jr. 2002. Coord. Chem. Rev. 230, 225. (b).
    • (2002) Coord. Chem. Rev. , vol.230 , pp. 225
    • Vlcek A., Jr.1
  • 51
    • 0002572960 scopus 로고    scopus 로고
    • Electron paramagnetic resonance spectroscopy
    • Eds. E. I. Solomon, A. B. P. Lever, New York: Wiley Interscience
    • Bencini, A., Gatteschi, C. Electron paramagnetic resonance spectroscopy. In Inorganic Electronic Structure and Spectroscopy, Eds. E. I. Solomon, A. B. P. Lever, New York: Wiley Interscience, Vol 1.
    • Inorganic Electronic Structure and Spectroscopy , vol.1
    • Bencini, A.1    Gatteschi, C.2
  • 52
    • 0346905078 scopus 로고    scopus 로고
    • note
    • 2 value after spin annihilation of the quintet state can become as little as 2.05. Thus, we made a new optimization of the model in the quintet spin state in order to correct the total energy of the triplet state with the formula reported in another study of Cr(II) complexes with semiquinone ligands. Interestingly, it is found that, for the quintet, the partial population of the highest antibonding MO determines a significant elongation of the Cr-N, Cr-Cl and Cr-P bonds by about 0.20 Å, 0.09 Å, and 0.06 Å, respectively. This may partially account for the overestimation of the bonds observed in the optimized triplet structure affected by spin contamination (see Figure 3).


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