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Preferential protonation and methylation site of thiopyrimidine derivatives in solution: NMR data
- Source :
- The journal of physical chemistry. B. 112(10)
- Publication Year :
- 2008
-
Abstract
- Protonation (alkylation) sites of several thiopyrimidine derivatives were directly determined by 1H−15N (1H−13C) heteronuclear single quantum coherence/heteronuclear multiple bond correlation methods, and it was found that in all compounds, protonation (methylation) occurred at the N1 nitrogen. GIAO DFT chemical shifts were in full agreement with the determined tautomeric structures. According to ab initio calculations, the stability of the different protonated forms and methylated derivatives was favored due to thermodynamic control and not kinetic control.
- Subjects :
- inorganic chemicals
Stereochemistry
Chemistry
Chemical shift
Protonation
macromolecular substances
Alkylation
Methylation Site
Tautomer
Surfaces, Coatings and Films
Heteronuclear molecule
Ab initio quantum chemistry methods
Computational chemistry
Materials Chemistry
Physical and Theoretical Chemistry
Heteronuclear single quantum coherence spectroscopy
Subjects
Details
- ISSN :
- 15206106
- Volume :
- 112
- Issue :
- 10
- Database :
- OpenAIRE
- Journal :
- The journal of physical chemistry. B
- Accession number :
- edsair.doi.dedup.....8dffccbce276f59adf09c84295f76b80