FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES

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.

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Main Authors: Rashid,Haroon ur, Shahzad,Adnan, Gul,Zarif, Khan,Ezzat, Umar,Muhammad Naveed, Shah,Muhammad Raza, Noor,Awal, Khan,Sher Wali
Format: Digital revista
Language:English
Published: Sociedade Brasileira de Química 2017
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902
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spelling oai:scielo:S0100-404220170008009022017-10-04FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVESRashid,Haroon urShahzad,AdnanGul,ZarifKhan,EzzatUmar,Muhammad NaveedShah,Muhammad RazaNoor,AwalKhan,Sher Wali 2-acetylpyridine phase transfer catalyst NMR studies X-ray structure DFT calculations 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.info:eu-repo/semantics/openAccessSociedade Brasileira de QuímicaQuímica Nova v.40 n.8 20172017-09-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902en10.21577/0100-4042.20170087
institution SCIELO
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country Brasil
countrycode BR
component Revista
access En linea
databasecode rev-scielo-br
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region America del Sur
libraryname SciELO
language English
format Digital
author Rashid,Haroon ur
Shahzad,Adnan
Gul,Zarif
Khan,Ezzat
Umar,Muhammad Naveed
Shah,Muhammad Raza
Noor,Awal
Khan,Sher Wali
spellingShingle Rashid,Haroon ur
Shahzad,Adnan
Gul,Zarif
Khan,Ezzat
Umar,Muhammad Naveed
Shah,Muhammad Raza
Noor,Awal
Khan,Sher Wali
FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
author_facet Rashid,Haroon ur
Shahzad,Adnan
Gul,Zarif
Khan,Ezzat
Umar,Muhammad Naveed
Shah,Muhammad Raza
Noor,Awal
Khan,Sher Wali
author_sort Rashid,Haroon ur
title FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
title_short FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
title_full FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
title_fullStr FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
title_full_unstemmed FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
title_sort facile synthesis, characterization and dft calculations of 2-acetyl pyridine derivatives
description 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.
publisher Sociedade Brasileira de Química
publishDate 2017
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902
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AT gulzarif facilesynthesischaracterizationanddftcalculationsof2acetylpyridinederivatives
AT khanezzat facilesynthesischaracterizationanddftcalculationsof2acetylpyridinederivatives
AT umarmuhammadnaveed facilesynthesischaracterizationanddftcalculationsof2acetylpyridinederivatives
AT shahmuhammadraza facilesynthesischaracterizationanddftcalculationsof2acetylpyridinederivatives
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