八羧基酞菁铁(II)与盐酸左旋咪唑的相互作用

IF 4.1 3区工程技术 Q2 CHEMISTRY, APPLIED

Dyes and Pigments Pub Date : 2024-09-03 DOI:10.1016/j.dyepig.2024.112432

Joanna Nackiewicz, Łukasz Kołodziej, Anna Poliwoda, Małgorzata A. Broda

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引用次数: 0

摘要

通过紫外可见光谱和密度泛函理论计算（DFT，TD-DFT）研究了兽药盐酸左旋咪唑（LEV-HCl）与八羧基酞菁铁（FePcOC）的相互作用。结果表明，与 LEV 的相互作用会导致 FePcOC 的 Q 波段发生浴色偏移。以 H2O2 和 FePcOC 为催化剂对 LEV 进行氧化，结果表明，主要产物是硫醇分解产物的二硫化物二聚体，这是硫醇环打开的结果，这一点已通过 LCMS 验证。此外，还发现了一种 LEV 的二氢咪唑产物（[M+H]+ 203.06），可能是咪唑环脱氢产生的。在 M06-2X/6-31G+(d,p) 水平上研究了与 LEV 的相互作用对 FePcOC 分子几何形状的影响。TD-DFT 计算显示，由于左旋咪唑氮原子的轴向配位，FePcOC Q 带发生了浴色偏移。

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Interactions of iron(II) octacarboxyphthalocyanine with levamisole hydrochloride

The interaction of veterinary drug levamisole hydrochloride (LEV-HCl) with iron(II) octacarboxyphthalocyanine (FePcOC) was studied by UV–Vis spectroscopy and density functional theory calculations (DFT, TD-DFT). It was shown that interaction with LEV caused bathochromic shift of the Q-band of FePcOC. Oxidation of LEV using H₂O₂ and FePcOC as catalyst showed that the main product was the disulphide dimer of a thiol decomposition product, being a result of a thiol ring opening, as shown through LCMS. Furthermore, a dihydroimidazole product of LEV ([M+H]⁺ 203.06), potentially arising from an imidazolidine ring dehydrogenation, was identified. The effect of the interaction effect with LEV on the molecular geometry of FePcOC was investigated at the M06-2X/6-31G+(d,p) level. TD-DFT calculations revealed a bathochromic shift of the FePcOC Q band due to the axial coordination via the nitrogen atom of levamisole.

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来源期刊

Dyes and Pigments 工程技术-材料科学：纺织

CiteScore

8.20

自引率

13.30%

发文量

933

审稿时长

33 days

期刊介绍： Dyes and Pigments covers the scientific and technical aspects of the chemistry and physics of dyes, pigments and their intermediates. Emphasis is placed on the properties of the colouring matters themselves rather than on their applications or the system in which they may be applied. Thus the journal accepts research and review papers on the synthesis of dyes, pigments and intermediates, their physical or chemical properties, e.g. spectroscopic, surface, solution or solid state characteristics, the physical aspects of their preparation, e.g. precipitation, nucleation and growth, crystal formation, liquid crystalline characteristics, their photochemical, ecological or biological properties and the relationship between colour and chemical constitution. However, papers are considered which deal with the more fundamental aspects of colourant application and of the interactions of colourants with substrates or media. The journal will interest a wide variety of workers in a range of disciplines whose work involves dyes, pigments and their intermediates, and provides a platform for investigators with common interests but diverse fields of activity such as cosmetics, reprographics, dye and pigment synthesis, medical research, polymers, etc.