A DFT study on the structural and optical properties and cation selectivities of some metal-coumarin-crown ether complexes

Emine Esra KASAPBAŞI; Mine YURTSEVER

Makale detayları

A DFT study on the structural and optical properties and cation selectivities of some metal-coumarin-crown ether complexes

Yazarlar:

Emine Esra KASAPBAŞI | Mine YURTSEVER

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2012 Vol.36 Issue 1, pp.147-158

Belge Tipi:

Makale

Yayın Tarihi:

12/2011

Belge Dili:

Türkçe

Document ID (Org No.):

2000727704

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

Macrocyclic ethers are well-known molecules because of their  high cation-binding capacities.  They form stable complexes with  alkaline and soil alkaline metals through strong oxygen bridges in  solution.  For enhanced optical properties, a new series of crown  ethers was synthesized with a coumarin ring fused to it.  The effects  of the position of the coumarin ring, the type of the substituent on  the coumarin ring, and the size of the crown on the optical properties  of the material were studied according to the density functional  theory (DFT) method at the B3LYP/6-31g(d) level of theory in the gas  phase as well as in the solvent medium.  The ion selectivities of  different coumarin-crown ether molecules were also studied by  calculating the metal-binding energies at the same level of theory.  The excited-state electronic energies were calculated by using the  time-dependent density functional theory (TDDFT) method, and the  theoretical UV absorption spectra of the studied molecules were  plotted and compared to the experimental spectra if available.

 

Macrocyclic ethers are well-known molecules because of their  high cation-binding capacities.  They form stable complexes with  alkaline and soil alkaline metals through strong oxygen bridges in  solution.  For enhanced optical properties, a new series of crown  ethers was synthesized with a coumarin ring fused to it.  The effects  of the position of the coumarin ring, the type of the substituent on  the coumarin ring, and the size of the crown on the optical properties  of the material were studied according to the density functional  theory (DFT) method at the B3LYP/6-31g(d) level of theory in the gas  phase as well as in the solvent medium.  The ion selectivities of  different coumarin-crown ether molecules were also studied by  calculating the metal-binding energies at the same level of theory.  The excited-state electronic energies were calculated by using the  time-dependent density functional theory (TDDFT) method, and the  theoretical UV absorption spectra of the studied molecules were  plotted and compared to the experimental spectra if available.

Makale detayları

A DFT study on the structural and optical properties and cation selectivities of some metal-coumarin-crown ether complexes

Yazarlar: Emine Esra KASAPBAŞI | Mine YURTSEVER

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2012 Vol.36 Issue 1, pp.147-158

Belge Tipi: Makale

Yayın Tarihi: 12/2011

Belge Dili: Türkçe

Document ID (Org No.): 2000727704

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Emine Esra KASAPBAŞI | Mine YURTSEVER

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2012 Vol.36 Issue 1, pp.147-158

Belge Tipi:

Makale

Yayın Tarihi:

12/2011

Belge Dili:

Türkçe

Document ID (Org No.):

2000727704

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527