Synteza i charakterystyka spektralna oktakarboksyftalocyjanin metali

6533b857fe1ef96bd12b3d96

RESEARCH PRODUCT

Synteza i charakterystyka spektralna oktakarboksyftalocyjanin metali

subject

tetraazabenzoporfiryny widma UV-Vis metoda TD-DFT

description

Przedstawiona praca dotyczy metod syntezy oktakarboksyftalocyjanin cynku, glinu i galu oraz ich charakterystyki spektralnej (spektroskopii UV-Vis), którą przestawiono zarówno z punktu widzenia eksperymentalnego, jak i teoretycznego. Opisano istniejące metody syntezy ftalocyjanin i ich modyfikacje prowadzące do uzyskania pochodnych rozpuszczalnych w wodzie, mających jako podstawniki peryferyjne osiem grup karboksylowych. Scharakteryzowano widma absorpcyjne UV- Vis typowe dla ftalocyjanin, dzięki którym można uzyskać wiele cennych informacji na temat tych kompleksów. Ponadto przeprowadzono obliczenia absorpcyjnych widm UV oktakarbosyftalocyjaniny cynku w ramach zależnej od czasu metody funkcjonału gęstości, TD-DFT, stosując funkcjonały B98, CAM-B3LYP, LC-wPBE, M05, PBE0, PBE, X3LYP. Obliczenia przeprowadzono dla izolowanych cząsteczek, jak i modelując wpływ rozpuszczalnika metodą PCM. Otrzymane położenia pasm absorpcyjnych porównano z dostępnymi danymi eksperymentalnymi.

year	journal	country	edition	language
2017-01-01

PEPhysical Sciences and Engineering
- PE2Fundamental Constituents of Matter
  - PE2_1Theory of fundamental interactions
  - PE2_2 Phenomenology of fundamental interactions
  - PE2_3Experimental particle physics with accelerators
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- PE1Mathematics
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