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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Presentation transcript:

SCH-tBu; working procedure; update: Mynd:

I. MESTRE-C procedure for creating NMR spectra from Fid´s according to : „nuts files (necessary input files for WINDNMR) are created with Mestre C as (inside Mestre C): File->import spectra->....schsih3-> FID gogn-> Select for example sow417mr.163->open->FT -> 256K->Apply along t1-> Phase correction(if needed):select region of interest by using magnifying glass(+) and click and drag untill satisfactory-> press phase correction button->click mouse as said and hold and drag up or down and you will see the phase change; stop when it is good ->OK->File->Export file -> nuts->...appropriate file-> type name: schsih3-163.nts->save

T(NMR), Tcorr 132, , , , 111 „tertiary carbon“ T(NMR), Tcorr 165, , , , , , 118 „tertiary carbon“ C2,C6 Lay0,Gr0 / Lay1,Gr1 CH3´s ppm

T(NMR), Tcorr 132, , , , 111 C2,C6 T(NMR),Tcorr 165, , , , ,125 Lay0,Gr0 / Lay2,Gr2 „tertiary carbon“ C2,C6 CH3´s ppm

T(NMR), Tcorr 132, , , , 111 CH3´s T(NMR),Tcorr 179, , , , , , , Lay0,Gr0 / Lay3,Gr3 „tertiary carbon“ C2,C6 CH3´s ppm

D = ppm CH3´s D = ppm „tertiary carbon“ ppm Lay3,Gr3 / Lay1,Gr1 „tertiary carbon“ T(NMR), Tcorr 165, , , , , , 118 CH3´s T(NMR),Tcorr 179, , , , , , , 118

 = ppm C2,C6 ppm Lay2,Gr2 C2,C6 T(NMR),Tcorr 165, , , , ,125

TNMR [K]zTcorr [K] 117,0-1,505109,9 118,0-1,486111,0 120,0-1,448113,1 125,0-1,354118,2 132,0-1,222125,0 139,0-1,090131,4 140,0-1,071132,2 152,0-0,844142,8 165,0-0,599154,2 179,0-0,335166,9

Úr MS-ritgerð Nönnu R. Jónsdóttur, p:32 (NB: toppum hefur verið hliðrað):

Geometries:B3LYP-D3BJFrom Ragnar: PBE1PBE NMR calculationsTMS NMR basis:Shielding186,4997ppm aug-pcS-2 on C def2-TZVP on Si and H axeq No.ShieldingChemical shiftNo.ShieldingChemical shiftDifference 1152,366134, ,155734,3440, ,910229, ,581429,91830, ,44411, ,331811,16790, ,472411, ,33211,16770, ,88929, ,581129,91860, ,801322, ,53920,9607-1, ,300531, ,936429,5633-1, ,210730, ,935729,564-0, ,226830, ,427228,0725-2,2004 TBu-Me- Average155, , TBu-Me- Average157,433129,0666-1,

It looks as if the observed  (ax-eq) values are a lot smaller than the predicted values

Need to download WinDNMR according to: NB: Use password given in 2009 It is working OK

Splitting (ax-eq (?)) is seen in all 13 C signals (tBu-C, the CH3´s, C2/C6, C3/C5 and C4) for T(NMR) = 132 (Tcorr=125 K); the splitting being only slightly different in magnitude: tBu-C:5.2 Hz; ppm CH 3 ´s6.3 Hz; ppm C2,C6:5.7 Hz; ppm C3,C5:5.9 Hz; ppm C4:6.5 Hz; ppm -this contradicts Ragnars chemical shift calculations(?!)

T(NMR)=132/Tcorr=125K C4…… C3,C5 C2,C6 tBu-C CH 3 ´s Lay4,Gr5  /Hz Calc. Exp.  (e-a) %e kab+kba Hzs