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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >TDDFT studies on the electronic structures and chiroptical properties of mono-tin-substituted Wells-Dawson polyoxotungstates
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TDDFT studies on the electronic structures and chiroptical properties of mono-tin-substituted Wells-Dawson polyoxotungstates

机译：TDDFT研究单锡取代的Wells-Dawson多氧钨酸盐的电子结构和手性

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摘要

The UV/CD spectra of tin-bearing acetonyl-substituted Wells-Dawson polyoxotungstates α _1- and α _2-[P _2W _(17)O _61{SnCH _2CH _2C(=O)}] ~(6-) were systematically investigated using the time-dependent density functional theory (TDDFT) method. The electronic circular dichroism (ECD) spectra were produced over the range of 3.3-5.8 eV. The calculated ECD spectra of the α _1-R isomer were generally in agreement with the experimental spectra. The CAM-B3LYP hybrid functional was found to predict the excitation energies of tin-containing polyoxotungstates well. The fact that the UV/ECD spectra of α _1-isomers are different from those of α _2-isomers demonstrates the effect of the tin substitution site on the chiroptical properties of the studied isomers. The origins of the ECD bands are mainly ascribed to charge-transfer (CT) transitions from oxygen atoms to W atoms, from organic fragments to W atoms, or from the combination of two CT transitions. The results suggest that the organic fragment and polyoxometalate (POM) cage are chiroptical chromophores.
机译：系统研究了含锡的丙酮基取代的Wells-Dawson多氧钨酸盐α_1-和α_2- [P _2W _（17）O _61 {SnCH _2CH _2C（= O）}]〜（6-）的UV / CD光谱。使用时变密度泛函理论（TDDFT）方法。电子圆二色性（ECD）光谱在3.3-5.8 eV范围内产生。计算的α_1-R异构体的ECD光谱与实验光谱基本一致。发现CAM-B3LYP杂合功能可以很好地预测含锡多氧钨酸盐的激发能。 α_1-异构体的UV / ECD光谱与α_2-异构体的UV / ECD光谱不同的事实证明了锡取代位点对所研究的异构体的手性的影响。 ECD谱带的起源主要归因于从氧原子到W原子，从有机碎片到W原子或两个CT跃变的结合的电荷转移（CT）跃迁。结果表明，有机碎片和多金属氧酸盐（POM）笼是手性发色团。

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