Distinguishing Quinacridone Pigments via Terahertz Spectroscopy: Absorption Experiments and Solid-State Density Functional Theory Simulations,The Journal of Physical Chemistry A

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Distinguishing Quinacridone Pigments via Terahertz Spectroscopy: Absorption Experiments and Solid-State Density Functional Theory Simulations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-04-26 00:00:00 , DOI: 10.1021/acs.jpca.7b01582
A. D. Squires ₁ , R. A. Lewis ₁ , Adam J. Zaczek ₂ , Timothy M. Korter ₂

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Through a combined experimental and theoretical investigation we determine that the fundamental modes of three quinacridones fall in the terahertz spectral range (1–10 THz, ∼30–300 cm^–1). In each spectrum the terahertz resonances correspond to wagging, rocking, or twisting of the quinacridone rings, with the most intense absorption being an in-plane rocking vibration of the carbonyl oxygens. In spite of these spectral similarities, we demonstrate that terahertz measurements readily differentiate β-quinacridone, γ-quinacridone, and 2,9-dimethylquinacridone. The spectrum of β-quinacridone has a group of closely spaced modes at ∼4 THz, whereas in contrast the spectrum of γ-quinacridone displays a widely spaced series of modes spread over the range ∼1–5 THz. Both of these have the strongest mode at ∼9 THz, whereas in contrast 2,9-dimethylquinacridone exhibits the strongest mode at ∼7 THz. Because quinacridones are the basis of widely used synthetic pigments of relatively recent origin, our findings offer promising applications in the identification and dating of modern art.

中文翻译：

通过太赫兹光谱区分喹ac啶酮颜料：吸收实验和固态密度泛函理论模拟

通过实验和理论研究相结合，我们确定三种喹ac啶酮的基本模式属于太赫兹光谱范围（1–10 THz，约30–300 cm ^–1）。在每个光谱中，太赫兹共振对应于喹ac啶酮环的摆动，摇摆或扭曲，其中最强烈的吸收是羰基氧的面内摇摆振动。尽管具有这些光谱相似性，但我们证明太赫兹测量可以轻松地区分β-喹ac啶酮，γ-喹ac啶酮和2,9-二甲基喹ac啶酮。β-喹ac啶酮的光谱在〜4 THz处有一组紧密间隔的模，而相比之下，γ-喹ac啶酮的光谱显示出分布在约1-5 THz范围内的一系列宽间隔的模。两者在〜9 THz时都具有最强的模态，而相反，2,9-二甲基喹ac啶酮在〜7 THz时却表现出最强的模态。由于喹ac啶酮是最近才被广泛使用的合成颜料的基础，

更新日期：2017-04-26

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