A comparative theoretical study on the structural, spectral, microtopology exploration (ELF, RDG, IRI, TDM), NBO and nonlinear optical properties of Red170 from different solvents and substituents

IF 4.1 3区工程技术 Q2 CHEMISTRY, APPLIED Dyes and Pigments Pub Date : 2024-09-02 DOI:10.1016/j.dyepig.2024.112426

Feride Akman

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Abstract

The effect of solvents and substituents on the C.I. Pigment PR170, the best known member of the naphthol red family, is investigated. Both PR170 and its alkoxy derivatives were analyzed using FTIR, 1H NMR and UV–Vis spectroscopy. The study included the evaluation of the average local ionization energy (ALIE), MEP, HOMO-LUMO analysis. The nature of intra- and intermolecular contacts in the crystal structure was also investigated using crystal packing and Hirshfeld surface analysis. Covalent and non-covalent interactions in PR170 were comprehensively described by IRI, RDG and ELF. In addition, Natural Bonding Orbital (NBO) and Fukui function calculations were performed. An analysis of the UV–Vis electronic transitions for different solvents was carried out, providing insight into the charge transfer processes within both PR170 and its derivatives. In particular, the research indicated a CT-type excitation at the S2 level during the hole-electron transfer analysis. The NLO results showed that PR170 is a promising candidate for nonlinear optical materials.

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不同溶剂和取代基对 Red170 的结构、光谱、微观拓扑探测（ELF、RDG、IRI、TDM）、NBO 和非线性光学特性的比较理论研究

本研究探讨了溶剂和取代基对 C.I. 颜料 PR170 的影响，PR170 是萘酚红家族中最著名的成员。使用傅立叶变换红外光谱、1H NMR 和紫外可见光谱分析了 PR170 及其烷氧基衍生物。研究包括评估平均局部电离能 (ALIE)、MEP 和 HOMO-LUMO 分析。此外，还利用晶体堆积和 Hirshfeld 表面分析研究了晶体结构中分子内和分子间接触的性质。通过 IRI、RDG 和 ELF 全面描述了 PR170 中的共价和非共价相互作用。此外，还进行了自然键合轨道（NBO）和福井函数计算。对不同溶剂的紫外可见电子跃迁进行了分析，从而深入了解了 PR170 及其衍生物中的电荷转移过程。特别是，研究表明，在进行空穴-电子转移分析时，在 S2 电平存在 CT 型激发。NLO 结果表明，PR170 是一种很有前途的非线性光学材料。

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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.