title: Synthesis, X-ray diffraction, thermogravimetric and DFT analyses of pyrimidine derivatives.
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.
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. ambarakat@ksu.edu.sa.
authors.forename: Assem
authors.initials: A
authors.lastname: Barakat
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Hany J
authors.initials: HJ
authors.lastname: Al-Najjar
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Abdullah M
authors.initials: AM
authors.lastname: Al-Majid
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Syed F
authors.initials: SF
authors.lastname: Adil
authors.affiliation: Petrochemical Research Chair, Department of Chemistry, College of Science, King Saud University, B.O. 2455, Riaydh 11451, Saudi Arabia.
authors.forename: Mohamed
authors.initials: M
authors.lastname: Ali
authors.affiliation: Department of Chemistry, Vidya Bharati College, Amravati, Maharashtra 444602, India.
authors.forename: Vijay H
authors.initials: VH
authors.lastname: Masand
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
authors.forename: Hazem A
authors.initials: HA
authors.lastname: Ghabbour
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
authors.forename: Hoong-Kun
authors.initials: HK
authors.lastname: Fun
mesh_terms: D000475:Alkenes / Q000737:chemistry; D004581:Electronics / Q000379:methods; D009574:Nitro Compounds / Q000737:chemistry; D011743:Pyrimidines / Q000737:chemistry*; D013818:Thermogravimetry / Q000379:methods; D014961:X-Ray Diffraction / Q000379:methods
chemical_list: D000475:Alkenes; D009574:Nitro Compounds; D011743:Pyrimidines