On the assignment of proton hyperfine splitting constants in benzo[cd]pyrenyl
โ Scribed by J. Nowakowski
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 133 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
The assignment of proton hyperfine splitting constants in benzo [cd ] pyrenyl has been discussed with the aid of some variants of McLachlan's method and blcConnell's relationship. The proton hyperfine splitting constants for benzo [cd] pytenyl (fig. i) have been determined by Reddoch and Paskovich [ I ] very recently. Their assignment of the constants was based on McLachlan's method [2] and the McConnell relationship [3].
Unfortunately the authors have erroneously interchanged the calculated spin densities of positions 3 and 5. Therefore according to their approach the assignment of the constants equal to 5.25 G and 5.54 G should be exchanged with each other.
It was found, however, for neutral odd alternant hydrocarbon radicals [4,5] that Zhidomirov and Schastnev's modification of the McLacl'flan method (formula (17) of ref. [4] ) yields a definitely better agreement with experiment than the original one and the other methods. The conclusion is not altered by the most recent calculations carried out by Tifio [6] and Wasilewski [7]. Therefore we have decided to discuss the assignment of the splitting constants in benzo led] pyrenyl more closely again.
Results of the McLachlan method and its modifi-
๐ SIMILAR VOLUMES
## Properties of the McConnell QCH parameter relating proton lsotroplc hyperfiie coupbng constants to spin densities m pIanar rmg radxals are examined. QCH LS a senslhve funtion of the hybrihtion of the C-H bond attached to rachcai carbocycles C,,H, (n = 3,5,6,7,8). The hybrldlzatlon effect is mos