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  • Gaussian

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    api-3702235
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    Copyright:

    Attribution Non-Commercial (BY-NC)
    Scarica in formato XLS, PDF, TXT o leggi online su Scribd
    Segnala contenuti inappropriati
    14 visualizzazioni2 pagine

    Gaussian

    Caricato da

    api-3702235

    Copyright:

    Attribution Non-Commercial (BY-NC)
    Scarica in formato XLS, PDF, TXT o leggi online su Scribd
    Segnala contenuti inappropriati
    di 2

    A.

    Anti conformer
    Calculated Shielding Calculated Chemical
    Hydrogens Constant (σ) Shift (δcalc)
    28.48 3.41 3.73 0.09

    B. Eclipsed 1
    Calculated Shielding Calculated Chemical
    Hydrogens Constant (σ) Shift (δcalc)
    28.31 3.58 3.73 0.04

    C. Eclipsed 2
    Calculated Shielding Calculated Chemical
    Hydrogens Constant (σ) Shift (δcalc)
    1,2 28.37 3.51 3.73 0.06
    3,4 27.93 3.95 3.73 -0.0598

    D. Staggered
    Calculated Shielding Calculated Chemical
    Hydrogens Constant (σ) Shift (δcalc)
    1,2 28.29 3.59 3.73 0.04
    3,4 28.23 3.65 3.73 0.02
    A. Anti conformer Experimental
    Calculated Shielding Calculated Chemical Chemical Shift (δ
    Carbons Constant (σ) Shift (δcalc) exp)
    138.02 49.3 43.6 -0.13

    B. Eclipsed 1
    Calculated Shielding Calculated Chemical
    Carbons Constant (σ) Shift (δcalc)
    140.26 47.07 43.6 -0.08

    C. Eclipsed 2
    Calculated Shielding Calculated Chemical
    Carbons Constant (σ) Shift (δcalc)
    133.75 53.58 43.6 -0.23

    D. Staggered
    Calculated Shielding Calculated Chemical
    Carbons Constant (σ) Shift (δcalc)
    133.21 54.11 43.6 -0.24

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