Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1224, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.129308
Keywords
Pyrimidine; Benzenesulfonylation; X-ray diffraction; DFT analysis
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Funding
- Sao Paulo Research Foundation (FAPESP) [2014/25770-6, 2015/01491-3]
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico of Brazil (CNPq) [309715/2017-2]
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - Brasil (CAPES) [001]
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Two compounds were synthesized and their structures were confirmed by X-ray diffraction technique. Quantum chemical studies were conducted to analyze the optimized geometry and molecular orbital properties of the compounds, showing agreement with experimental findings.
Beginning with 2-amino-6-methyl-pyrimidin-4-ol and 2,6-diamino-pyrimidin-4-ol, 2-amino-6-methylpyrimidin-4-yl 4-acetamidobenzenesulfonate (APABS) and 2,6-diaminopyrimidin-4-yl 4-acetamidobenzenesulfonate (DPACS) were synthesized respectively through O-4-acetylaminobenzenesulfonylation reaction. The structures of the (APABS) and (DPACS) were verified unambiguously by the single crystal X-ray diffraction technique. The X-ray diffraction inspection inferred that these chemical architectures are stabilized by intermolecular attractive forces. The quantum chemical examination of optimized geometry, vibraional analysis and natural bond orbitals (NBOs) properties for APABS and DPACS were attained by adopting B3LYP/6-311G(d,p) level. Moreover, the frontier molecular orbitals (FMOs) analysis was determined by TD-DFT/B3LYP/6-311G(d,p) level. The simulated structural parameters and XRD results of APABS and DPACS were found in close agreement to that of concerned experimental findings. The molecular stability owing to strongest hyperconjugative interactions in APABS and DPACS was evaluated through NBO investigation. The transfer of charge phenonmenon in the entitled compounds was evaluated by FMOs. The increasing order of energy gap for compounds is APABS
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