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Synthesis, DFT analysis, and electronic properties of new phthalocyanines bearing ETAEO substituents on peripheral position
Journal of Coordination Chemistry ( IF 1.9 ) Pub Date : 2019-09-02 , DOI: 10.1080/00958972.2019.1680832
Beyza Cabir 1 , Umit Yildiko 2 , Mehmet Salih Ağirtaş 1
Affiliation  

Abstract This study reports the synthesis of new zinc and magnesium phthalocyanine compounds with ((ethylenediamine-N,N′,N′-triacetic acid-N-2-ethyl)oxy) (ETAEO) substituted groups. A novel compound, (4-ETAEO) phthalonitrile, for the starting material of these phthalocyanines was synthesized. The exact characterization of the compounds was carried out with 1H NMR, IR, UV-Vis, and mass spectra. Fluorescence intensity of these metallophthalocyanines (MPcs) was investigated at 1 × 10−5 M concentration in tetrahydrofuran (THF). Electronic absorption measurements of the phthalocyanine compounds in the tetrahydrofuran were performed. Photodegradation was performed in dimethylformamide (DMF). Optimized structure, boundary molecular orbitals (HOMO and LUMO), natural bond orbital (NBO) analysis and global reactivity descriptors were analyzed by DFT calculations.

中文翻译:

外围位置带有 ETAEO 取代基的新型酞菁的合成、DFT 分析和电子性质

摘要 本研究报道了具有 ((乙二胺-N,N',N'-三乙酸-N-2-乙基)氧基) (ETAEO) 取代基团的新型锌和镁酞菁化合物的合成。合成了一种新型化合物(4-ETAEO)邻苯二甲腈,作为这些酞菁的起始原料。使用 1H NMR、IR、UV-Vis 和质谱对化合物进行了精确表征。这些金属酞菁 (MPcs) 的荧光强度在 1 × 10-5 M 浓度的四氢呋喃 (THF) 中进行了研究。对四氢呋喃中的酞菁化合物进行了电子吸收测量。在二甲基甲酰胺 (DMF) 中进行光降解。优化结构,边界分子轨道(HOMO 和 LUMO),
更新日期:2019-09-02
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