메뉴 건너뛰기




Volumn 45, Issue 2, 2006, Pages 767-778

Strong electronic interaction between two dimolybdenum units linked by a tetraazatetracene

Author keywords

[No Author keywords available]

Indexed keywords


EID: 31544479267     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic051614d     Document Type: Article
Times cited : (33)

References (87)
  • 15
    • 11944257212 scopus 로고
    • and references therein
    • For example, see: (a) Blondin, G.; Gired, J.-J. Chem. Rev. 1990, 90, 1359 and references therein.
    • (1990) Chem. Rev. , vol.90 , pp. 1359
    • Blondin, G.1    Gired, J.-J.2
  • 59
    • 0003591868 scopus 로고    scopus 로고
    • Bruker Analytical X-ray System, Inc.: Madison, WI
    • SMART, version 5.05; Bruker Analytical X-ray System, Inc.: Madison, WI, 1998.
    • (1998) SMART, Version 5.05
  • 62
    • 0004150157 scopus 로고    scopus 로고
    • Bruker Analytical X-ray Systems, Inc.: Madison, WI
    • Sheldrick, G. M, SHELXTL, version 6.12; Bruker Analytical X-ray Systems, Inc.: Madison, WI, 2000.
    • (2000) SHELXTL, Version 6.12
    • Sheldrick, G.M.1
  • 66
    • 31544475642 scopus 로고    scopus 로고
    • note
    • 3, Z = 2, Mo-Mo distance =2.113(3) Å.
  • 67
    • 31544455765 scopus 로고    scopus 로고
    • Cotton, F. A., Murillo, C. A., Walton, R. A., Eds.; Springer Science and Business Media, Inc.: New York, Chapter 4
    • For example, see: Cotton, F. A. 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; Chapter 4.
    • (2005) Multiple Bonds between Metal Atoms, 3rd Ed.
    • Cotton, F.A.1
  • 76
    • 31544468863 scopus 로고    scopus 로고
    • see ref 14
    • Previous studies on similar systems have shown that such simplification is reasonable. For example, see ref 14.
  • 77
    • 31544477086 scopus 로고    scopus 로고
    • note
    • The relative composition of the HOMO with respect to metal and bridge ligand character is 73, 72, and 72% metal and 7, 8, and 5% bridge according to B3LYP, mPW1PW91, and BP86, respectively.
  • 78
    • 31544472547 scopus 로고    scopus 로고
    • note
    • The relative composition of the HOMO-1 with respect to metal and bridge ligand character is 69% metal and 13% bridge according to both B3LYP and mPW1PW91 and 66% metal and 12% bridge according to BP86.
  • 84
    • 31544480586 scopus 로고    scopus 로고
    • note
    • HS represent the total energy values of the broken-symmetry and high-spin DFT calculations, respectively.
  • 86
    • 31544447958 scopus 로고    scopus 로고
    • note
    • The B3LYP functional was used for studies involving the BS approach because this functional has a smaller energy overestimation compared to that of the hybrid functional mPW1PW91. For BP86, the broken-symmetry method did not lower the energy.
  • 87
    • 31544446538 scopus 로고    scopus 로고
    • note
    • HS values are given in Table 5.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.