Dependence of the Optical Absorption and Na Binding Energies of Coumarin Crown Ethers on the Size and Attachment Position of Ether Ring Density Functional Investigation
Yazarlar (2)
Prof. Dr. Emine Esra KASAPBAŞI İstanbul Teknik Üniversitesi, Türkiye
Prof. Dr. Mine Yurtsever İstanbul Teknik Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Modeling (Q4) | ||
| Dergi ISSN | 1610-2940 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SSCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2013 |
| Cilt / Sayı / Sayfa | 19 / 1 / 173–178 | DOI | 10.1007/s00894-012-1500-6 |
| Makale Linki | http://link.springer.com/10.1007/s00894-012-1500-6 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| The crowned coumarin complexes are well known compounds for their ion recognition abilities. They undergo photophysical changes upon cation binding. On the basis of density functional theory calculations, we examined the sodium cation (Na+) binding energies of coumarin-crown ethers based on 15-Crown-5 (15 C5) and 18-Crown-6 (18 C6) as well as the optical absorptions of coumarin-crown ethers based on 12-Crown-4 (12 C4), 15 C5 and 18 C6. We explored why the attachment of crown ether ring to coumarin affects the Na+ binding energies of coumarin-crown ethers and also why the optical absorption of coumarin is modified by the crown ethers. Our study reveals that the Na+ ion binding energies of coumarin-crown ethers depend strongly on the size of the crown ether ring and also on the attachment position of the ether ring on coumarin. These factors affect the intramolecular charge transfer and … |
| Anahtar Kelimeler |
| Coumarin | Crown ethers | DFT | TDDFT | UV |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 4 |