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Volumn 36, Issue 1-2, 1997, Pages 70-72

[(η5-C5Me5)Al-Fe(CO)4] Synthesis, Structure, and Bonding

Author keywords

Aluminum; Complex chemistry; Density functional calculations; Iron; Structure elucidation

Indexed keywords


EID: 0030849737     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199700701     Document Type: Article
Times cited : (89)

References (43)
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    • note
    • 1/2 = 3600 Hz), respectively.
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    • 2 (SHELXL-93). The hydrogen atom positions were calculated (HFIX). Crystallographic data (excluding structure factors) for the structure(s) reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-179-120. Copies of the data can be obtained free of charge on application lo The Director. CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: Int. code+(1223) 336-033; e-mail: deposiiitfchemcrys.cam.ac.uk).
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    • note
    • DFT calculations were carried out by utilizing the gradient-corrected exchange function from Becke [14a] and the correlation function from Perdew [14b] (BP86). The geometry of 1 a was optimized by assuming C, symmetry. For C, H. O. Al 6-31 G(d) all-electron basis sets [15] were used, while for Fe a quasi-relativistic pseudopotential for the 10-electron core with a (311111/22111/411) basis set for the 3s23p64s23d6 valence and subvalencc electrons were employed [16]. All calculations were carried out with the program package Gaussian 94 [17]. Figures were prepared with the programs Schakal [18a] (Figure 2). Gridv [18b] (Figure 3) and Molden [18c] (Figure 4).
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