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Volumn 46, Issue 27, 2007, Pages 5215-5218

Synthesis and electronic structure of a ferroborirene

Author keywords

Borirenes; Boron; Boryl complexes; Borylene complexes; Density functional calculations

Indexed keywords

BORYL COMPLEXES; FERROBORIRENE;

EID: 34447317860     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200700382     Document Type: Article
Times cited : (61)

References (54)
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    • The crystal data for 2 were collected on a Bruker X8 APEX diffractometer with a CCD area detector and multilayer mirror monochromated MoKα radiation. The structure was solved using direct methods, refined with the Shelx software package (G. Sheldrick, Universität Göttingen, 1997, and expanded using Fourier techniques. All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were assigned idealized positions and were included in structure-factor calculations. Crystal data for 2: C20H33BFeO 2Si2, Mr, 428.30, yellow block, 0.18 x 0.12 x 0.05 mm3, triclinic, space group P1, a, 7.0700(3, b, 9.8671 (4, c, 17.4633(7) Å, α, 86.591(2, β, 81.624(2, γ, 84.886(2)°, V, 1199.12(9) Å3, Z, 2, ρcalcd, 1.186 g cm -3, μ, 0.739 m
    • 2 = 0.1678, 11 075 independent reflections (2θ = 74.34°) and 246 parameters. CCDC-633058 (2) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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    • s structure was used for the EDA in order to divide the orbital interactions into σ (a′) and π (a″) contributions. All calculations were carried out at the BP86 level:
    • s structure was used for the EDA in order to divide the orbital interactions into σ (a′) and π (a″) contributions. All calculations were carried out at the BP86 level:
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    • the basis sets in this work have TZ2P quality using uncontracted Slater-type orbitals (STOs) as basis functions: d) J. G. Snijders, P. Vernooijs, E. J. Baerends, At. Data Nucl. Data Tables 1981, 26, 483-509.
    • the basis sets in this work have TZ2P quality using uncontracted Slater-type orbitals (STOs) as basis functions: d) J. G. Snijders, P. Vernooijs, E. J. Baerends, At. Data Nucl. Data Tables 1981, 26, 483-509.
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    • An auxiliary set of s, p, d, f, and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle: e) J. Krijn, E. J. Baerends, Fit Functions in the HFS-Method, Internal Report in Dutch, Vrije Universiteit Amsterdam, The Netherlands, 1984
    • An auxiliary set of s, p, d, f, and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle: e) J. Krijn, E. J. Baerends, Fit Functions in the HFS-Method, Internal Report (in Dutch), Vrije Universiteit Amsterdam, The Netherlands, 1984.
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    • All calculations were performed using the program package ADF: f F. M. Bickelhaupt, E. J. Baerends, Rev. Comput. Chem. 2000, 15, 1;
    • All calculations were performed using the program package ADF: f) F. M. Bickelhaupt, E. J. Baerends, Rev. Comput. Chem. 2000, 15, 1;


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.