Open Access. Powered by Scholars. Published by Universities.®

Physical Sciences and Mathematics Commons

Open Access. Powered by Scholars. Published by Universities.®

Turkish Journal of Chemistry

2020

DFT

Articles 1 - 3 of 3

Full-Text Articles in Physical Sciences and Mathematics

Design Of Novel Substituted Phthalocyanines; Synthesis And Fluorescence, Dft,Photovoltaic Properties, Mehmet Sali̇h Ağirtaş, Derya Güngördü Solğun, Ümi̇t Yildiko, Abdullah Özkartal Jan 2020

Design Of Novel Substituted Phthalocyanines; Synthesis And Fluorescence, Dft,Photovoltaic Properties, Mehmet Sali̇h Ağirtaş, Derya Güngördü Solğun, Ümi̇t Yildiko, Abdullah Özkartal

Turkish Journal of Chemistry

The 4-(2-[3,4-dimethoxyphenoxy] phenoxy) phthalonitrile was synthesized as the starting material of new syntheses. Zinc, copper, and cobalt phthalocyanines were achieved by reaction of starting compound with Zn(CH3COO)2, CuCl2, and CoCl2 metal salts. Basic spectroscopic methods such as nuclear magnetic resonance electronic absorption, mass and infrared spectrometry were used in the structural characterization of the compounds. Absorption, excitation, and emission measurements of the fluorescence zinc phthalocyanine compound were also investigated in THF. Then, structural, energy, and electronic properties for synthesized metallophthalocyanines were determined by quantum chemical calculations, including the DFT method. The bandgap of HOMO and LUMO was determined to be …


Synthesis, Optical, And Structural Properties Of Bisphenol-Bridgedaromatic Cyclic Phosphazenes, Bünyemi̇n Çoşut, Burcu Topaloğlu Aksoy, Süreyya Oğuz Tümay, Ahmet Şenocak, Serkan Yeşi̇lot Jan 2020

Synthesis, Optical, And Structural Properties Of Bisphenol-Bridgedaromatic Cyclic Phosphazenes, Bünyemi̇n Çoşut, Burcu Topaloğlu Aksoy, Süreyya Oğuz Tümay, Ahmet Şenocak, Serkan Yeşi̇lot

Turkish Journal of Chemistry

Phenoxy- and naphthoxy-substituted bisphenol-bridged cyclic phosphazenes were synthesized in 2 steps and their thermal, photophysical, and electrochemical properties were investigated. The structures of the cyclic phosphazene compounds were determined by ESI-MS mass spectrometry and $^{1}$H, $^{13}$C, and $^{31}$P NMR spectroscopies. The photophysical studies of phenoxy- and naphthoxy-substituted bridged cyclophosphazenes were investigated by means of absorption and fluorescence spectroscopies in different solvents. Thermal and electrochemical properties of the target compounds were also studied. Furthermore, the excimer emissions through intramolecular interactions in solution and in solid state were investigated by fluorescence spectroscopy and the theoretical calculations were performed in detail using DFT.


Fluorescent Sensing Platform For Low-Cost Detection Of Cu$^{\Mathbf{2+}}$ By Coumarin Derivative: Dft Calculation And Practical Application In Herbal And Black Tea Samples, Tahi̇r Savran, Abdurrahman Karagöz, Şükri̇ye Ni̇han Karuk Elmas, Duygu Aydin, Furkan Özen, Kenan Koran, Fatma Nur Arslan, Ahmet Orhan Görgülü, İbrahi̇m Yilmaz Jan 2020

Fluorescent Sensing Platform For Low-Cost Detection Of Cu$^{\Mathbf{2+}}$ By Coumarin Derivative: Dft Calculation And Practical Application In Herbal And Black Tea Samples, Tahi̇r Savran, Abdurrahman Karagöz, Şükri̇ye Ni̇han Karuk Elmas, Duygu Aydin, Furkan Özen, Kenan Koran, Fatma Nur Arslan, Ahmet Orhan Görgülü, İbrahi̇m Yilmaz

Turkish Journal of Chemistry

A fluorogenic probe based on a coumarin-derivative for Cu$^{2+}$ sensing in CH$_{3}$CN/H$_{2}$O media (v/v, 95/5, 5.0 \textmu M) was developed and applied in real samples. 3-(4-chlorophenyl)-6,7-dihydroxy-coumarin (MCPC) probe was obtained by synthetic methodologies and identified by spectral techniques. The probe MCPC showed remarkable changes with a ``turn-off'' fluorogenic sensing approach for the monitoring of Cu$^{2+}$ at 456 nm under an excitation wavelength of 366 nm. The response time of the probe MCPC was founded as only 1 min. The detection limit of the probe MCPC was recorded to be 1.47 nM. The binding constant and possible stoichiometric ratio (1:1) values …