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Volumn 125, Issue 7, 2003, Pages 1688-1689

A planar tetracoordinate carbon and unusual bonding in an organodimetallic propynylidene complex arising from double C-H activation of an allene ligand

Author keywords

[No Author keywords available]

Indexed keywords

ALLENE DERIVATIVE; CARBENOID; CARBON; ORGANOMETALLIC COMPOUND; PROPANE; PROPYNYLIDENE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 0037442621     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja020369j     Document Type: Article
Times cited : (25)

References (30)
  • 21
    • 0013379369 scopus 로고    scopus 로고
    • note
    • CH = 189 Hz, HCCCH).
  • 22
    • 0013373252 scopus 로고    scopus 로고
    • note
    • Monoclinic, C2/c, dark red, a = 16.819(3) Å, b = 13.426(2) Å, c = 10.997(2) Å, β = 101.04(2)°, T = 293 K, Z = 4, R = 0.0435, GOF = 1.079.
  • 24
    • 0001510524 scopus 로고
    • SBK denotes the effective core potential basis set of Stevens et al. [Stevens, W. J., et al. Can. J. Chem. 1992, 70, 612], where the C and Cl were augmented with a d polarization function. The basis set was double-ζ quality for H, C, and Cl but larger for Ta {(7s. 7p, 5d)/[4s, 4p, 3d]}.
    • (1992) Can. J. Chem. , vol.70 , pp. 612
    • Stevens, W.J.1
  • 25
    • 84893169025 scopus 로고
    • GAMESS was used for HF calculations [Schmidt, M. W., et al. J. Comput. Chem. 1993, 14, 1347]. A B3LYP/LanL2dz optimization using GAUSSIAN98 yielded essentially similar results.
    • (1993) J. Comput. Chem. , vol.14 , pp. 1347
    • Schmidt, M.W.1
  • 30
    • 33745044263 scopus 로고
    • 2 geometry is the MCSCF(5,4)/ cc-pVDZ minimum. Significant nonintegral occupation numbers for some MOs demonstrated the need for MCSCF. The intrinsic reaction coordinate (IRC) was performed at the MCSCF(5,4)/cc-pVDZ level.
    • (1993) J. Chem. Phys. , vol.99 , pp. 7983
    • Nakano, H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.