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SCH-I Summary of spectra vs T, (slides: 3-7 (“hot”); 9-10(“cold”))

SCH-I Summary of spectra vs T, (slides: 3-7 (“hot”); 9-10(“cold”)) calc. vs. exp. chemical shift differences for ax.-eq. (C2-C6, C3-C5, C4) (slides 7,10) DNMR-analysis for C3-C5 (slides: 12-15) PPT´s: https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.ppt IGOR´s:

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SCH-I Summary of spectra vs T, (slides: 3-7 (“hot”); 9-10(“cold”))

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  1. SCH-I • Summary of spectra vs T, (slides: 3-7 (“hot”); 9-10(“cold”)) • calc. vs. exp. chemical shift differences for ax.-eq. (C2-C6, C3-C5, C4)(slides 7,10) • DNMR-analysis for C3-C5 (slides: 12-15) • PPT´s:https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.ppt • IGOR´s: • https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp • XLS´s : https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xlshttps://notendur.hi.is/agust/rannsoknir/SCH/July12/ibrcl-silacyclo-nmr.xlsx H Si I I Si H

  2. https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xlshttps://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls

  3. SCH-I C3,C5 C4 C2,C6 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

  4. SCH-I C2,C6 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

  5. SCH-I C3,C5 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

  6. SCH-I C4 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

  7. Calc, ax.-eq = +0.33 -4.71 -3.12 C3,C5 C2,C6 C4 ppm

  8. Comments: • Chemical shift calculations seem to overestimate • abs(ax.-eq.) spacings for C2/C6 & C3/C5 • Not clear what is the case for C4 NEW “Colder” spectra added:

  9. SCH-I ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

  10. SCH-I ax eq ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

  11. Not very clear!

  12. DG# eq (eq->#; see below) G ax Si I Si I https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls

  13. C3,C5 analysis: https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls Coefficient values ± one standard deviation a =2.3173 ± 0.412 b =0.025479 ± 0.00337 DG# (eq->#) Average: +/- DG# = DH# -TDS# => DH# = 2.32 kcal mol-1; DS# = +0.0255 kcal mol-1K-1 / +25.5 cal mol-1K-1 Tcorr https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-T-080812.pxp Lay: 0 Gr:0

  14. C3,C5 analysis: Or parabola fit: DG# Coefficient values ± one standard deviation K0 =-9.2672 ± 8 K1 =0.21499 ± 0.131 K2 =-0.00077285 ± 0.000533 (eq->#) Average: +/- Tcorr https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-T-080812.pxp Lay: 0 Gr:0

  15. Simulation: Red: exp./black dots: calc. C3,C5 k(eq->ax): 1100 900 540 320 250 ax eq 290 https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-T-080812.pxp Lay: 1 Gr:1

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