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Molecules 2014, 19(11), 17187-17201; doi:10.3390/molecules191117187

Synthesis, X-ray Diffraction, Thermogravimetric and DFT Analyses of Pyrimidine Derivatives

1
Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
2
Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt
3
Petrochemical Research Chair, Department of Chemistry, College of Science, King Saud University, B.O. 2455, Riaydh 11451, Saudi Arabia
4
Department of Chemistry, Vidya Bharati College, Amravati, Maharashtra 444602, India
5
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia
6
Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Received: 25 September 2014 / Revised: 16 October 2014 / Accepted: 17 October 2014 / Published: 24 October 2014
(This article belongs to the Section Organic Synthesis)
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Abstract

An 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
Keywords: pyrimidine; X-ray; DFT; TGA; FT-IR pyrimidine; X-ray; DFT; TGA; FT-IR
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

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.

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