NMR-Rechnungen Dibrom-bianthryl (Jens Walther)

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  • Rechnungen: B3LYP/6-31G* (Gaussian 03.D02)
    • optimiert + Frequenzrechnung (keine negativen Frequenzen)
    • NMR shieldings mit der GIAO Methode

cis-1,2-Bis-(10-bromanthracen-9-yl)ethylen

Cis-1,2-Bis-(10-bromanthracen-9-yl)ethylen.png

C2

Trying to automatically assign NMR standard reference.
Filename: cis-dibrom-bianthryl-c2.nmr.log
Reference tms B3LYP/6-31G*
H :  32.182000
C :  189.771800
Si :  414.381400
 Nr Sym        absshield       nmrshift
  1  C        53.918000         135.8538
  2  C        65.411100         124.3607
  3  C        65.576100         124.1957
  4  C        65.026600         124.7452
  5  C        66.009100         123.7627
  6  C        62.704800         127.0670
  7  C        66.517700         123.2541
  8  C        70.740100         119.0317
  9  C        69.890000         119.8818
 10  C        69.941200         119.8306
 11  C        68.040300         121.7315
 12  C        67.530500         122.2413
 13  C        70.660100         119.1117
 14  C        69.660300         120.1115
 15  C        61.808300         127.9635
 16  H        23.626200         8.5558
 17  H        23.642300         8.5397
 18  H        24.554900         7.6271
 19  H        24.052600         8.1294
 20  H        24.392300         7.7897
 21  C        61.808300         127.9635
 22  C        62.704800         127.0670
 23  C        65.026600         124.7452
 24  C        66.009100         123.7627
 25  C        65.576100         124.1957
 26  C        65.411100         124.3607
 27  C        53.918000         135.8538
 28  C        67.530500         122.2413
 29  C        70.660100         119.1117
 30  C        68.040300         121.7315
 31  C        69.660300         120.1115
 32  C        70.740100         119.0317
 33  C        66.517700         123.2541
 34  C        69.941200         119.8306
 35  C        69.890000         119.8818
 36  H        24.392300         7.7897
 37  H        24.052600         8.1294
 38  H        25.141200         7.0408
 39  H        23.626200         8.5558
 40  H        24.526500         7.6555
 41 Br      2324.690300         -
 42 Br      2324.690300         -
 43  H        24.526500         7.6555
 44  H        25.141200         7.0408
 45  H        25.640500         6.5415
 46  H        24.554900         7.6271
 47  H        25.640500         6.5415
 48  H        24.249800         7.9322
 49  H        24.249800         7.9322
 50  H        23.642300         8.5397

trans-1,2-Bis-(10-bromanthracen-9-yl)ethylen

Trans-1,2-Bis-(10-bromanthracen-9-yl)ethylen.png

Ci

Trying to automatically assign NMR standard reference.
Filename: trans-dibrom-bianthryl-ci.nmr.log
Reference tms B3LYP/6-31G*
H :  32.182000
C :  189.771800
Si :  414.381400
 Nr Sym        absshield       nmrshift
  1  C        60.486800         129.2850
  2  C        64.723500         125.0483
  3  C        64.825900         124.9459
  4  C        65.436000         124.3358
  5  C        64.448400         125.3234
  6  C        54.240400         135.5314
  7  C        68.003900         121.7679
  8  C        70.150700         119.6211
  9  C        67.072500         122.6993
 10  C        69.217500         120.5543
 11  C        69.914500         119.8573
 12  C        66.794300         122.9775
 13  C        69.886400         119.8854
 14  C        69.445000         120.3268
 15  H        23.266600         8.9154
 16  H        23.555700         8.6263
 17  H        24.535100         7.6469
 18  H        23.556700         8.6253
 19  H        24.522900         7.6591
 20 Br      2324.345600         -
 21  H        24.518600         7.6634
 22  H        24.524300         7.6577
 23  H        23.665800         8.5162
 24  C        57.933900         131.8379
 25  C        57.933900         131.8379
 26  C        54.240400         135.5314
 27  C        60.486800         129.2850
 28 Br      2324.344800         -
 29  C        64.723500         125.0483
 30  C        65.436000         124.3358
 31  C        64.825900         124.9459
 32  C        64.448400         125.3234
 33  C        68.003900         121.7679
 34  C        67.072500         122.6993
 35  C        70.150700         119.6211
 36  C        69.217500         120.5543
 37  C        69.914500         119.8573
 38  C        66.794300         122.9775
 39  C        69.886400         119.8854
 40  C        69.445000         120.3268
 41  H        24.343900         7.8381
 42  H        23.266600         8.9154
 43  H        23.556700         8.6253
 44  H        23.555700         8.6263
 45  H        24.535100         7.6469
 46  H        24.518600         7.6634
 47  H        24.522900         7.6591
 48  H        23.665800         8.5162
 49  H        24.524300         7.6577
 50  H        24.343900         7.8381