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
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
ethylen.png)
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