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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure absorption spectra correlation in a series of 2,6-dimethyl-4-arylpyrylium salts
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Structure absorption spectra correlation in a series of 2,6-dimethyl-4-arylpyrylium salts

机译：一系列2,6-二甲基-4-芳基吡啶盐的结构吸收光谱相关性

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摘要

A combined experimental and theoretical study of the absorption spectra of a group of closely related pyrylium perchlorates 1-11 are presented. Minor changes in the position of the substituents lead to drastic changes in the absorption spectra in this series of compounds. We have attempted to explain the observed changes using the x, y-band notation developed by Balaban and co-workers. Absorption spectra of all compounds are compared with results from time-dependent density functional theory (TDDFT) and Zerner's intermediate neglect of differential overlap (ZINDO/S) level calculations. Results of the calculations are in good agreement with experimental observations and an interesting correlation between Balaban's notations and the MO transitions are obtained for simple derivatives. It is suggested that for more complex systems such as alpha-and beta-naphthyl substituted systems, the empirical method is not appropriate.
机译：结合实验和理论研究了一组密切相关的高氯酸吡啶鎓1-11的吸收光谱。在这一系列化合物中，取代基位置的微小变化会导致吸收光谱发生剧烈变化。我们试图使用Balaban及其同事开发的x，y波段符号来解释观察到的变化。将所有化合物的吸收光谱与基于时间的密度泛函理论（TDDFT）和Zerner对差异重叠的中间忽略（ZINDO / S）水平计算的结果进行比较。计算结果与实验观察结果非常吻合，并且对于简单的导数，获得了Balaban表示法和MO转换之间的有趣关联。建议对于更复杂的系统，例如α-和β-萘基取代的系统，经验方法是不合适的。

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