I. MESTRE-C procedure for creating NMR spectra from Fid´s according to http://www3.hi.is/~agust/kennsla/ee10/ees10/PPT/ees-DNMR-10.ppthttp://www3.hi.is/~agust/kennsla/ee10/ees10/PPT/ees-DNMR-10.ppt : „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
http://skemman.is/en/stream/get/1946/13944/33497/1/master.pdf 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 1152,366134,13361152,155734,3440,2104 2156,910229,58952156,581429,91830,3288 3175,44411,05573175,331811,16790,1122 5175,472411,02735175,33211,16770,1404 6156,88929,61076156,581129,91860,3079 18163,801322,698418165,53920,9607-1,7377 19155,300531,199219156,936429,5633-1,6359 23156,210730,28923156,935729,564-0,725 27156,226830,272927158,427228,0725-2,2004 TBu-Me- Average155,91266730,5870333 TBu-Me- Average157,433129,0666-1,5204333 https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140416.xlsx
It looks as if the observed (ax-eq) values are a lot smaller than the predicted values
Need to download WinDNMR according to: http://www.chem.wisc.edu/areas/reich/plt/windnmr.htm 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; 0.052 ppm CH 3 ´s6.3 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 -this contradicts Ragnars chemical shift calculations(?!) https://notendur.hi.is/agust/rannsoknir/SCH/Jan14/XLS-140415.xls
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