Bir Salen Tipi Schiff Bazı ve Zn(II) Kompleksinin Uyarılmış ve Emisif Hallerinin Ayrıntılı Bir Kıyaslaması ve Modellenmesi: Sentez, Karakterizasyon, Floresans ve TD-DFT Çalışması

2-hidroksinaftaldehit ve 1,3-diaminopronanın 2:1 kondenzasyonu sonucu simetrik dörtdişli NNOO Schiff bazı ligantı, N,N-bis(2-hidroksi-naftaldimin)-2,3-diaminopropan (napdap) ve ligantın $Zn(ClO_4)_2·6H_2O$ ile THF içerisinde 1:1 karıştırılması ile (N,N-bis(2-hidroksi-naftaldimin)-2,3-diaminopropanato)çinko(II) kompleksi (1) sentezlendi. Bileşiklerin karakterizasyonları Elementel analiz, IR spektroskopisi, Elektro-sprey iyonlaşma kütle spektroskopisi (ESI-MS), Termik analiz and iletkenlik ölçümleri ile yapıldı. Bileşiklerin uyarılmış hal ve emisif özellikleri UV-Vis absorpsiyon spektroskopisi ve kararlı hal floresans spektroskopisi teknikleri ile incelendi. Bileşiklerin emisyonlarından sorumlu dikey uyarılma geçişleri daha ayrıntılı olarak ab-initio zamana-bağlı yoğunluk fonksiyonel teorisi çalışmaları ile incelend

A Detailed Benchmark and Modeling of the Excited and Emissive States of A Salen Type Tetradentate Schiff Base and Its Zn(II) Complex: Synthesis, Characterization, Fluorescence and TD-DFT Study

A2:1 condensation of 2-hydroxy naphthaldehyde with 1,3-diaminopropane have resulted symmetrical tetradentate NNOO Schiff base ligand namely N,N-bis(2-hydroxy-naphthaldimine)-2,3-diaminopropane (napdap) and 1:1 mixing of this ligand with $Zn(ClO_4)_2·6H_2O$ in THF yielded the complex (N,N-bis(2-hydroxynaphthaldimine)-2,3-diaminopropanato)zinc(II) (1). Characterizations of the compounds have been carried out by Elemental analyses, IR spectroscopy, Electro-spray ionization mass spectroscopy (ESI-MS), Thermal analysis and conductivity measurements. Excited state and emission profiles of the compounds have been investigated by UV-Vis absorbtion spectroscopy and steady state fluorescence spectroscopy techniques. Vertical excitations of the compounds responsible for their emissions have been further probed by ab-inito time dependent-density functional theory (TD-DFT) stud

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