Synthesis and theoretical studies of methyl 2-[(2-oxo-2H-chromen-4-yl)oxy] acetate

Ahmed A. Al-Amiery, Hasan R. Obayes, Ghadah H. Alwan, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A derivative of 4-hydroxycoumarin, namely, methyl 2-[(2-oxo-2H-chromen-4- yl)oxy]acetate was synthesized and characterized by means of it UV-visible, FT-IR, 1H-NMR and 13C-NMR spectral data. Research has included finding the best method of calculation to six kinds of stretching vibration frequencies contained within the molecule {methyl 2-[(2-oxo-2H-chromen-4-yl)oxy]acetate}. Chosen four DFT models are given by combining the exchange and correlation functional and four basis set to get sixteen different method of calculating. It is found that the best method of calculation to frequency of stretching vibration for (C-H) bond is (HCTH/DGTZVP), for frequency of stretching vibration for (C=O, ester) bond is (MPW1PW91/LanL2DZ), for frequency of stretching vibration for (C=O, lactone) bond is (HCTH/LanL2DZ), for frequency of stretching vibration for (C=C) bond is (B3LYP/DGTZVP). While calculations showed that the method (HCTH/DGTZVP) needs time more than the rest of the calculation methods.

Original languageEnglish
Pages (from-to)10357-10359
Number of pages3
JournalAsian Journal of Chemistry
Volume25
Issue number18
DOIs
Publication statusPublished - 2013

Fingerprint

Stretching
Acetates
Nuclear magnetic resonance
Lactones
Discrete Fourier transforms
Esters
Derivatives
Molecules

Keywords

  • 4-hydroxycoumarin
  • B3LYB
  • DFT
  • HMOM
  • LUMO

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Al-Amiery, A. A., Obayes, H. R., Alwan, G. H., Kadhum, A. A. H., & Mohamad, A. B. (2013). Synthesis and theoretical studies of methyl 2-[(2-oxo-2H-chromen-4-yl)oxy] acetate. Asian Journal of Chemistry, 25(18), 10357-10359. https://doi.org/10.14233/ajchem.2013.15469

Synthesis and theoretical studies of methyl 2-[(2-oxo-2H-chromen-4-yl)oxy] acetate. / Al-Amiery, Ahmed A.; Obayes, Hasan R.; Alwan, Ghadah H.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar.

In: Asian Journal of Chemistry, Vol. 25, No. 18, 2013, p. 10357-10359.

Research output: Contribution to journalArticle

Al-Amiery, AA, Obayes, HR, Alwan, GH, Kadhum, AAH & Mohamad, AB 2013, 'Synthesis and theoretical studies of methyl 2-[(2-oxo-2H-chromen-4-yl)oxy] acetate', Asian Journal of Chemistry, vol. 25, no. 18, pp. 10357-10359. https://doi.org/10.14233/ajchem.2013.15469
Al-Amiery, Ahmed A. ; Obayes, Hasan R. ; Alwan, Ghadah H. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar. / Synthesis and theoretical studies of methyl 2-[(2-oxo-2H-chromen-4-yl)oxy] acetate. In: Asian Journal of Chemistry. 2013 ; Vol. 25, No. 18. pp. 10357-10359.
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