Estudos de ressonancia magnetica nuclear de 3-endo e 3-exo-halobiciclo [2.2.1]heptan-2-onas
AUTOR(ES)
Mateus Gulart Campos
DATA DE PUBLICAÇÃO
2001
RESUMO
The present work reports the results obtained in this research, whose main objectives were the synthesis, separation, purification and complete assignment of H and C NMR signals of 3-endo- and 3-exo-halobicycle[2. 2.1]heptan-2-ones, or 3-halonorcamphors as well as evaluation of aplicability of semi-empirical CHARGE6 and CHARGE7E methods, for the H NMR chemical shifts calculation. The results of synthesis separation, purification of 3-exo and 3-endo-chloro, bromo and iodonorcamphors (2-7) are being presented as well as the complete assigment of H and C NMR singnals, using high field NMR spectrometer (11 T) and modern pulse sequences. All the compounds were characterized by GC-MS and H and C NMR. Compounds 2-7 structures were optimized through ab initio and Density Functional Theory (DFT) methods, in several theory levels. The calculated chemical shifts through CHARGE6 and CHARGE7E programs were obtained, and were in very good agreement with the experimental data. However, protons close to the funcional groups presented higher deviations. The calculated chemical shifts through CHARGE7E program showed higher accuracy than the previous version of the same program, in terms of average deviation (sn).
ASSUNTO(S)
hidrogenio ressonancia magnetica nuclear
ACESSO AO ARTIGO
http://libdigi.unicamp.br/document/?code=vtls000218889Documentos Relacionados
- Estudos de ressonancia magnetica nuclear de 2-metilpropenos 3-substituidos
- 7,7-dimetoxi-1,4,5,6-tetraclorobiciclo[2.2.1]heptan-5-en-2-endo-ol : um versátil reagente na síntese de 1,3-aminoálcoois e de ciclopentanóides quirais altamente funcionalizados
- Isomerismo conformacional de cicloexanos 1,3-dissubstitutidos por ressonancia magnetica nuclear e calculos teoricos
- Síntese diastereosseletiva e estudo espectroscópico da (1R, 3R, 3R,4R)-3-[3-piridinil0-hidroximetil]-1,7,7-trimetil biciclo[2.2.1] heptan-2-ona, do regioisômero (4-piridinil e seus produtos de redução assimétrica
- Estudos de RMN de 1H e de 13C de derivados da 1,7,7-trimetilbiciclo [2.2.1] heptano-2-ona 3-substituida
