FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
Deprotonation of 2-acetylpyridine was carried out in the presence of NaH as a phase transfer catalyst instead of NaOH to minimize side products formation. The products were then treated with two equivalents of alkyl/aryl halide to synthesize a variety of acetyl pyridine derivatives. The compounds were structurally characterized by 1H- and 13C-NMR spectroscopy in solution state. Structure of compound 2 was also confirmed in solid state by X-ray diffraction. Electronic properties such as Mulliken charges, frontier molecular orbitals (HOMO-LUMO), ionization energy (IE), electron affinity (EA), global hardness (η), Chemical Potential (µ) and Global electrophilicity (ω) of some compounds were investigated by the same theory using B3LYP-6-311G basis set.
| Main Authors: | , , , , , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2017
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902 |
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