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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.

SUBMITTER: Barakat A

PROVIDER: S-EPMC6271542 | biostudies-other | 2014 Oct

REPOSITORIES: biostudies-other

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Synthesis, X-ray diffraction, thermogravimetric and DFT analyses of pyrimidine derivatives.

Barakat Assem A Al-Najjar Hany J HJ Al-Majid Abdullah M AM Adil Syed F SF Ali Mohamed M Masand Vijay H VH Ghabbour Hazem A HA Fun Hoong-Kun HK

Molecules (Basel, Switzerland) 20141024 11

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 ...[more]

PMID: 25347461

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