Microwave spectrum of the 13C-ring-monosubstituted toluenes and structure of toluene
β Scribed by V. Amir-Ebrahimi; A. Choplin; J. Demaison; G. Roussy
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 752 KB
- Volume
- 89
- Category
- Article
- ISSN
- 0022-2852
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## Abstract From ^13^Cβ7 labeled toluene the following ^13^Cβmethyl __o__β and __p__βsubstituted toluenes were synthesized: __o__βNO~2~, βNH~2~, βI and ο£ΏCN; __p__βNO~2~ and βNH~2~. Each of these labeled compounds was studied by carbon magnetic resonance to determine all carbonβ13ο£Ώcarbonβ13 splittin
We have performed an exhaustive theoretical study, using a density functional theory (DFT) and ab initio techniques, of the possible isomers of the OH-toluene-O 2 radical. DFT calculations of the all electron type using the hybrid B3LYP approach and 6-31G \* orbital basis set were employed. In addit