Synthesis of new coumarins complemented by quantum chemical studies

Ahmed A. Al-Amiery, Yasameen K. Al-Majedy, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

New coumarins, namely (E)-N′-(2-methylbenzylidene)-2-((2-oxo-2H-chromen-4-yl)oxy)acetohydrazide 4, N-(4-oxo-2-(o-tolyl)thiazolidin-3-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)acetamide 5, and N-(4,7-dioxo-2-(o-tolyl)-1,3-oxazepin-3(2H,4H,7H)-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)acetamide 6, were synthesized starting from 4-hydroxycoumarin and methyl bromoacetate. They were characterized by different spectroscopic techniques (FT-IR and NMR) and micro-elemental analysis (CHNS). Density Functional Theory calculations of the synthesized coumarins were performed using molecular structures with optimized geometries. Molecular orbital calculations have provided detail description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.

Original languageEnglish
JournalResearch on Chemical Intermediates
DOIs
Publication statusAccepted/In press - 7 Sep 2015

Fingerprint

Coumarins
Orbital calculations
Molecular orbitals
Molecular structure
Density functional theory
Nuclear magnetic resonance
Atoms
Geometry
Chemical analysis
acetamide
bromoacetate
4-hydroxycoumarin

Keywords

  • 4-Hydroxycoumarin
  • Maleic anhydride
  • Mercaptoacetic acid

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Al-Amiery, A. A., Al-Majedy, Y. K., Kadhum, A. A. H., & Mohamad, A. B. (Accepted/In press). Synthesis of new coumarins complemented by quantum chemical studies. Research on Chemical Intermediates. https://doi.org/10.1007/s11164-015-2252-6

Synthesis of new coumarins complemented by quantum chemical studies. / Al-Amiery, Ahmed A.; Al-Majedy, Yasameen K.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar.

In: Research on Chemical Intermediates, 07.09.2015.

Research output: Contribution to journalArticle

Al-Amiery, Ahmed A. ; Al-Majedy, Yasameen K. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar. / Synthesis of new coumarins complemented by quantum chemical studies. In: Research on Chemical Intermediates. 2015.
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