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

KASAPBAŞI, EMİNE ESRA; Yurtsever, Mine

doi:10.1007/s00894-012-1500-6

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 Kurum Bilgileri Sanat ve Tasarım Fakültesi Gastronomi ve Mutfak Sanatları Bölümü - Özgeçmiş Sayfası İletişim Bilgileri: İstanbul Teknik Üniversitesi, Türkiye
Mine Yurtsever İstanbul Teknik Üniversitesi, Türkiye

Devamını Göster

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 overall stability of the complexes. The absorptions of the coumarin and ether ring parts of coumarin-crown ether are red shifted from those of isolated coumarin and crown ether, respectively. The red-shift of the coumarin ester group absorption is much stronger depending on the attachment position of the ether ring to coumarin. The absorption intensity of the coumarin part in coumarin-crown ethers is reduced for the benzene group absorption, but is enhanced for the ester group absorption.

Anahtar Kelimeler

Coumarin | Crown ethers | DFT | TDDFT | UV

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı	Journal of Molecular Modeling
Dergi ISSN	1610-2940 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SSCI
Dergi Grubu	Q4
Makale Dili	İngilizce
Basım Tarihi	01-2013
Cilt No	19
Sayı	1
Sayfalar	173 / 178
Doi Numarası	10.1007/s00894-012-1500-6

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	2
SCOPUS	2
Google Scholar	4

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

Akademisyenler > Emine Esra KASAPBAŞI > Yayın Detayı

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

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