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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical refinements of theendo and theexo structures of tetraborane(8) carbonyl (1993)
    Springer
    Structural chemistry 4 (1993), S. 1-4 
    Details
    ISSN: 1572-9001
    Keywords: B4H8COendo structure ; exo structure ; ab initio computation ; IGLO method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The molecular structures of theendo (1a) andexo (1b) isomers of B4H8CO have been optimized at the ab initio MP2(Full)/6-31G* level of theory. The agreement of the computed geometrical parameters with the recently published electron-diffraction (GED) data is very good, even though a number of geometrical constraints were applied in the experimental determination. The IGLO (individual gauge for localized orbitals)11B NMR chemical shifts, calculated at the II′//MP2/6-31G* level, are also in accord with experiment. The formation of1a and1b by association of B4H8 and CO is computed to be exothermic by 22.8 and 22.2 kcal/mol, respectively, at the MP2(Full)/6-31G*//MP2(Full)/6-31G* + ZPE(6-31G*) level of theory. The Lewis acid strength of B4H8 toward CO is comparable to that of BH3.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00672092
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Steric and Electronic Effects on the 103Rh NMR Chemical Shifts of RhI(cyclooctadiene) Compounds Bearing N-Donor Ligands (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 27-33 
    Details
    ISSN: 1434-1948
    Keywords: 103Rh NMR ; Rhodium complexes ; Nitrogen ligands ; Chemical-shift computation ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to study electronic and steric effects on δ(103Rh), the103Rh-NMR spectra of a series of [Rh(cod)L2] complexes (with L = nitrogen, oxygen, or chloride) have been measured by gradient-enhanced HMQC (1H,103Rh) NMR spectroscopy. Density functional computations of representative examples have been performed at the GIAO-B3LYP level of theory. The obtained experimental values of 103Rh shifts fit the generally observed trend of coordinating ligands in the first coordination sphere of the metal: P 〈 N 〈 O. Calculated 103Rh shifts agreed to within 8 % with experimental values. The computational results indicate that the Rh-N bond distance has a larger influence on the chemical shift than the N-Rh-N angle.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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