Abstract
Density functional theory (DFT) at B3LYP/6-31++G** level has been applied to study structural, electronic and bonding characteristics of some 2-oxo-1,2,3,4-tetrahydropyrimidin-5-carboxamides (THPMs) and their oxidized forms 2-oxo-1,2-dihydropyrimidin-5-carboxamides (DHPMs). Results of this study show that for these THPMs, the six-member ring adopts a boat conformation with a pseudo-axial orientation of the C4- substituent. Experimental and theoretical 1H NMR data obtained for THPMs and their corresponding oxidized forms (DHPMs) are correlated. Thermochemical analysis on THPMs and their corresponding oxidation products show that the oxidation reaction of THPMs to DHPMs is endothermic.
| Original language | English |
|---|---|
| Pages (from-to) | 91-98 |
| Number of pages | 8 |
| Journal | Journal of Molecular Structure |
| Volume | 998 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - Jul 13 2011 |
Keywords
- 2-Oxo-1,2,3,4-tetrahydropyrimidin-5-carboxamides
- B3LYP/6-31++G
- Conformational analysis
- Crystal structure
- Tetrahydropyrimidinones
- X-ray diffraction
ASJC Scopus subject areas
- Analytical Chemistry
- Spectroscopy
- Organic Chemistry
- Inorganic Chemistry
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Memarian, H. R., Sabzyan, H., Soleymani, M., Habibi, M. H., & Suzuki, T. (2011). DFT study of molecular structure of 2-oxo-1,2,3,4-tetrahydropyrimidin-5- carboxamides and their corresponding oxidized forms 2-oxo-1,2-dihydropyrimidin- 5-carboxamides. Journal of Molecular Structure, 998(1-3), 91-98. https://doi.org/10.1016/j.molstruc.2011.05.017