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  • 1
    Electronic Resource
    Electronic Resource
    Nuclear quadrupolar coupling constants in the cyanoborohydride ion: T1 measurements and ab initio molecular orbital calculations (1994)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 32 (1994), S. 292-296 
    Details
    ISSN: 0749-1581
    Keywords: 2H NMR ; 11B NMR ; 14N NMR ; Spin-lattice relaxation ; Nuclear quadrupolar coupling constants ; MO calculations ; Cyanoborohydride ion ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 11B and 2H spin-lattice relaxation times, T1, were measured for sodium cyanoborohydride (BH3CN-) and sodium cyanoborodeuteride (BD3CN-) in methanol-ethylene glycol solution as a function of temperature. Both 11B and 2H T1 minima were observed, yielding 11B and 2H nuclear quadrupolar coupling constants, χ, of 766 and 104 kHz, respectively. Measurement of the 14N T1 at 300 K gave a χ(14N) value of 2.8 MHz. Electric field gradients were calculated using ab initio molecular orbital theory, in order to obtain theoretical 11B, 14N and 2H χ values. The values of 847 kHz, -3.25 MHz and 141 kHz for 11B, 14N and 2H, respectively, are larger than those found in solution.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260320507
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  • 2
    Electronic Resource
    Electronic Resource
    Internal rotational potential in α,α-dichlorotoluene (1985)
    Chichester [u.a.] : Wiley-Blackwell
    Journal of Raman Spectroscopy 16 (1985), S. 353-354 
    Details
    ISSN: 0377-0486
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Whereas carbon-hydrogen stretching frequencies and some CNDO/2 and molecular mechanics calculations suggest a double minimum potential for the rotation about the sp2-sp3 carbon-carbon bond in α,α-dichlorotoluene, an extensively geometry optimized STO 3G MO computation implies a two-fold (single minimum) potential of 11.6±0.1 kJ mol-1 and that in the conformer of low energy the C—H bond in the side-chain prefers the benzene plane. Fully relaxed molecular mechanics procedures also indicate a two-fold barrier. A value of 9.2±1.3 kJ mol-1 had been derived from long-range spin-spin coupling constants. There is a need for an independent determination of the shape of the internal potential.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jrs.1250160514
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    Paper (German National Licenses)
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