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Volumn 45, Issue 45, 2006, Pages 7611-7614

Diamagnetic-paramagnetic conversion of tris(2-pyridylthio)methylcopper(III) through a structural change from trigonal bipyramidal to octahedral

Author keywords

Copper; Density functional calculations; Electrochemistry; N ligands; Oxidation

Indexed keywords

COPPER; DIAMAGNETISM; ELECTROCHEMISTRY; MOLECULAR STRUCTURE; OXIDATION; PARAMAGNETISM; PROBABILITY DENSITY FUNCTION;

EID: 33845208118     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200603127     Document Type: Article
Times cited : (53)

References (38)
  • 23
    • 33845215704 scopus 로고    scopus 로고
    • note
    • ax are close to 180° for both oxidation states (i.e. in 1 and 2). The N-Cu-N angles for 1 are in the range 106.2(2)-131.5(2)° and these values vary more widely than those found in 2, which are in the range 114.88(13)-124.32(13)°. The copper atom in 2 is located 0.2187(17) Å out of the trigonal plane formed by the three nitrogen atoms of pyridine units in the direction of the chloride ligand.
  • 24
    • 33845201230 scopus 로고    scopus 로고
    • note
    • The electronic configurations for complexes 1 and 2 were calculated by DFT methods (B3LYP) with the 6-31g(d) basis set using the Gaussian 03 program package. Gaussian03 (Revision B.05): M. J. Frisch et al., see Supporting Information. See also reference [11b].
  • 25
    • 33845209506 scopus 로고    scopus 로고
    • note
    • The calculation reproduces the tbp structure and the electronic transition of 2 (TD method).
  • 26
    • 33845221865 scopus 로고    scopus 로고
    • note
    • II complex by 0.7 eV. See reference [10].
  • 27
    • 33845193075 scopus 로고    scopus 로고
    • note
    • [13] Selected calculated bond lengths and angles for 3 are also listed in the Supporting Information, Table S3. An unrestricted DFT calculation of 3 (S = 1) with the TZ2P basis set was carried out to estimate magnetic parameters, such as the hyperfine interaction terms. A VWN density functional was used as the local density approximation with Becke and Perdew functionals as generalized gradient approximations. See Table S4 in the Supporting Information for the hyperfine terms.
  • 28
    • 33845197620 scopus 로고    scopus 로고
    • note
    • -1, respectively).
  • 37
    • 0004066445 scopus 로고    scopus 로고
    • ADF2006.01, SCM, Vrije Universiteit, Amsterdam, The Netherlands
    • c) ADF2006.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
    • Theoretical Chemistry


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.