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

Detalhes bibliográficos
Autor(a) principal: Rashid,Haroon ur
Data de Publicação: 2017
Outros Autores: Shahzad,Adnan, Gul,Zarif, Khan,Ezzat, Umar,Muhammad Naveed, Shah,Muhammad Raza, Noor,Awal, Khan,Sher Wali
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902
Resumo: 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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spelling FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES2-acetylpyridinephase transfer catalystNMR studiesX-ray structureDFT calculationsDeprotonation 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.Sociedade Brasileira de Química2017-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902Química Nova v.40 n.8 2017reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170087info:eu-repo/semantics/openAccessRashid,Haroon urShahzad,AdnanGul,ZarifKhan,EzzatUmar,Muhammad NaveedShah,Muhammad RazaNoor,AwalKhan,Sher Walieng2017-10-04T00:00:00Zoai:scielo:S0100-40422017000800902Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2017-10-04T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
title FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
spellingShingle FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
Rashid,Haroon ur
2-acetylpyridine
phase transfer catalyst
NMR studies
X-ray structure
DFT calculations
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
author Rashid,Haroon ur
author_facet Rashid,Haroon ur
Shahzad,Adnan
Gul,Zarif
Khan,Ezzat
Umar,Muhammad Naveed
Shah,Muhammad Raza
Noor,Awal
Khan,Sher Wali
author_role author
author2 Shahzad,Adnan
Gul,Zarif
Khan,Ezzat
Umar,Muhammad Naveed
Shah,Muhammad Raza
Noor,Awal
Khan,Sher Wali
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Rashid,Haroon ur
Shahzad,Adnan
Gul,Zarif
Khan,Ezzat
Umar,Muhammad Naveed
Shah,Muhammad Raza
Noor,Awal
Khan,Sher Wali
dc.subject.por.fl_str_mv 2-acetylpyridine
phase transfer catalyst
NMR studies
X-ray structure
DFT calculations
topic 2-acetylpyridine
phase transfer catalyst
NMR studies
X-ray structure
DFT calculations
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.
publishDate 2017
dc.date.none.fl_str_mv 2017-09-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000800902
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170087
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.40 n.8 2017
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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