Synthesis, X-ray Diffraction, Thermogravimetric and DFT Analyses of Pyrimidine Derivatives
AbstractAn eco-benign synthesis of pyrimidine derivatives 2a,b containing different functional groups with different electronic character starting from nitroalkenes 1a and 2b has been described. The structures for 1a and 2a,b have been characterized by single crystal X-ray diffraction analysis. The thermal data of the molecules pointed towards important structural aspects of their stability. The mechanism of their thermal decomposition is discussed. The thermodynamic parameters of the dissociation steps were evaluated and discussed. DFT calculations reveal that the compound 1a possesses a high calculated dipole moment value (8.28 D) which indicates its high reactivity towards its surrounding molecules. View Full-Text
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Barakat, A.; Al-Najjar, H.J.; Al-Majid, A.M.; Adil, S.F.; Ali, M.; Masand, V.H.; Ghabbour, H.A.; Fun, H.-K. Synthesis, X-ray Diffraction, Thermogravimetric and DFT Analyses of Pyrimidine Derivatives. Molecules 2014, 19, 17187-17201.
Barakat A, Al-Najjar HJ, Al-Majid AM, Adil SF, Ali M, Masand VH, Ghabbour HA, Fun H-K. Synthesis, X-ray Diffraction, Thermogravimetric and DFT Analyses of Pyrimidine Derivatives. Molecules. 2014; 19(11):17187-17201.Chicago/Turabian Style
Barakat, Assem; Al-Najjar, Hany J.; Al-Majid, Abdullah M.; Adil, Syed F.; Ali, Mohamed; Masand, Vijay H.; Ghabbour, Hazem A.; Fun, Hoong-Kun. 2014. "Synthesis, X-ray Diffraction, Thermogravimetric and DFT Analyses of Pyrimidine Derivatives." Molecules 19, no. 11: 17187-17201.