1 / 17

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:

orly
Télécharger la présentation

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

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related