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SCH-tBu ; working procedure ; update : 140419

SCH-tBu ; working procedure ; update : 140419 https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PPT-140415.pptx https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp

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SCH-tBu ; working procedure ; update : 140419

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  1. SCH-tBu; workingprocedure; update: 140419 https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PPT-140415.pptx https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140415.xlshttps://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140416.xlsx Mynd: https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140416.xlsx

  2. I. MESTRE-C procedure for creating NMR spectrafromFid´s accordingto http://www3.hi.is/~agust/kennsla/ee10/ees10/PPT/ees-DNMR-10.ppt : „nutsfiles (necessaryinputfiles for WINDNMR)arecreatedwithMestre C as (insideMestre C): File->import spectra->....schsih3-> FID gogn-> Select for example sow417mr.163->open->FT -> 256K->Applyalong t1-> Phasecorrection(if needed):selectregion of interestbyusingmagnifying glass(+) and click and drag untillsatisfactory-> pressphasecorrectionbutton->clickmouse as said and hold and drag up or down and youwillseethephasechange; stop when it is good ->OK->File->Export file -> nuts->...appropriatefile-> typename: schsih3-163.nts->save

  3. CH3´s C2,C6 „tertiary carbon“ „tertiarycarbon“ T(NMR), Tcorr 165, 154 152, 143 140, 132 139, 131 132, 125 125, 118 T(NMR), Tcorr 132, 125 125, 118 120, 113 118, 111 ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp; Lay0,Gr0 / Lay1,Gr1

  4. CH3´s C2,C6 „tertiary carbon“ T(NMR), Tcorr 132, 125 125, 118 120, 113 118, 111 C2,C6 T(NMR),Tcorr 165,154 152,143 140,132 139,131 132,125 ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp; Lay0,Gr0 / Lay2,Gr2

  5. CH3´s C2,C6 „tertiary carbon“ CH3´s T(NMR),Tcorr 179, 167 165,154 152,143 140,132 139,131 132,125 125, 118 T(NMR), Tcorr 132, 125 125, 118 120, 113 118, 111 ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp; Lay0,Gr0 / Lay3,Gr3

  6. „tertiary carbon“ CH3´s CH3´s T(NMR),Tcorr 179, 167 165,154 152,143 140,132 139,131 132,125 125, 118 „tertiarycarbon“ T(NMR), Tcorr 165, 154 152, 143 140, 132 139, 131 132, 125 125, 118 D = 0.046 ppm D = 0.046 ppm ppm ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp; Lay3,Gr3 / Lay1,Gr1

  7. C2,C6 C2,C6 T(NMR),Tcorr 165,154 152,143 140,132 139,131 132,125 D = 0.044 ppm ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp; Lay2,Gr2

  8. https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140415.xlshttps://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140415.xls

  9. ÚrMS-ritgerð Nönnu R. Jónsdóttur, p:32 (NB: toppum hefur verið hliðrað): http://skemman.is/en/stream/get/1946/13944/33497/1/master.pdf

  10. https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140416.xlsxhttps://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140416.xlsx

  11. It looks as if theobservedDd(ax-eq) valuesare a lot smallerthanthepredictedvalues

  12. NeedtodownloadWinDNMRaccordingto: http://www.chem.wisc.edu/areas/reich/plt/windnmr.htm NB: Usepasswordgiven in 2009 It is working OK

  13. Splitting (ax-eq(?)) is seen in all 13C signals (tBu-C, the CH3´s, C2/C6, C3/C5 and C4) for T(NMR) = 132 (Tcorr=125 K); the splitting being onlyslightlydifferent in magnitude: tBu-C: 5.2 Hz; 0.052 ppm CH3´s 6.3 Hz; 0.063 ppm C2,C6: 5.7 Hz; 0.057 ppm C3,C5: 5.9 Hz; 0.059 ppm C4: 6.5 Hz; 0.065 ppm -thiscontradicts Ragnars chemicalshiftcalculations(?!) https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140415.xls

  14. T(NMR)=132/Tcorr=125K D(e-a) %e kab+kbaHz s-1 6.5 38 18 5.9 40 14 5.7 39 13 5.2 38 9 6.3 40 18 <39> <14.4> Exp. Calc. C4…… C3,C5 C2,C6 tBu-C CH3´s Dn/Hz https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/PXP-140415.pxp; Lay4,Gr5 https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140415.xls

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