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GeCH-Me Summary of spectra vs T, DNMR analysis and figure for publication

GeCH-Me Summary of spectra vs T, DNMR analysis and figure for publication PPT: https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.ppt PXP:

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GeCH-Me Summary of spectra vs T, DNMR analysis and figure for publication

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  1. GeCH-Me • Summary of spectra vs T, DNMR analysis and figure for publication • PPT:https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.ppt • PXP: • https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.pxp https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912a.pxphttps://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-200912.pxphttps://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-T-021012.pxp • XLS: • https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.xls H Ge Me Me Ge H

  2. Tm = 184 Tc = 171.7 K C3, C5 C2, C6 GeCH-Me & impurities: GeCH GeCH-(Me)2 C4 Me impurities impurities

  3. C3, C5 C2, C6 Me C4 https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.pxp ; Lay:0, Gr:0

  4. C2,C6 https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.pxp ; Lay:0, Gr:0

  5. C3,C5 https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.pxp ; Lay:0, Gr:0

  6. C4 https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.pxp ; Lay:0, Gr:0

  7. Me https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912a.pxp ; Lay:0, Gr:0

  8. The spectra for Me look most promishing To determine rate- and (thermo)dynamic parameters

  9. C3,C5 Closer look Not easy to distinguish between eq. and ax. ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-200912.pxp ; Lay:0, Gr:0

  10. Chemical shift / shielding calc (RB): https://notendur.hi.is/~agust/rannsoknir/SCH/July12/gech-me-reikningar.xlsx

  11. RB´s prediction: Dd = 4.24 ppm -5.08 -9.33 shifted Dd = 3.47 ppm <= spectrum https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912a.pxp ; Lay:0, Gr:0

  12. Dd = 3.47 ppm (<= spectra analysis) https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.xls

  13. DG# eq (eq->#; see below) G ax Ge Me Ge Me https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.xls

  14. Me analysis: https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-190912.xls DG# (eq->#) Coefficient values ± one standard deviation a =3.9244 ± 0.123 b =0.0089442 ± 0.00105 DG# = DH# -TDS# => DH# = 3.92 kcal mol-1; DS# = +0.0089 kcal mol-1K-1 / +8.9 cal mol-1K-1 Tcorr https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-200912.pxp ; Gr:2

  15. Me analysis: DG# (eq->#) Coefficient values ± one standard deviation K0 =-1.5923 ± 0.57 K1 =0.10215 ± 0.00962 K2 =-0.00039129 ± 4.04e-005 Tcorr Average: https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-Sp.%20vs%20T-200912.pxp; Gr:2

  16. Analysis results: K (eq -> ax): + 0.78 DG(eq ->ax): + 0.057 kcal /mol (for T = 114 K) Average DG#(eq->#): 5.0 +/- 0.1 kcal/mol (4.97 +/- 0.08 kcal/mol) for temperature range 106 – 134 K Figure for publication (next slide):

  17. Exp. Calc. T(K) keq,ax(s-1 ) 125 117 114 112 110 107 3800 1200 720 530 400 240 Dd/ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/GeCH-Me-T-021012.pxp

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