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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >UV-induced trithione - trithiol triple proton transfer in trithiocyanuric acid isolated in low-temperature matrixes
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UV-induced trithione - trithiol triple proton transfer in trithiocyanuric acid isolated in low-temperature matrixes

机译：紫外线诱导的低温基质中三硫氰尿酸中的三硫酮→三硫醇三质子转移

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摘要

Trithiocyanuric acid (C3H3N3S3) monomers were studied using FTIR spectroscopy combined with the matrix isolation technique. The matrix-isolated compound adopted only the trithione tautomeric form, as revealed by its IR spectra. Upon UV irradiation (lambda > 270 nm), the trithiol tautomeric form of trithiocyanuric acid (trimercaptotriazine) was generated. This is the first observation of an intramolecular triple trithione -> trithiol photoinduced proton transfer. The substrate and the product of the photoreaction were identified by comparison of their IR spectra with the spectra theoretically calculated (at the DFT(B3LYP)/6-31++G(d,p) level) for the trithione D-3h and trithiol C-3h structures, respectively. The IR absorption bands observed in the experimental spectra were assigned to the calculated normal modes. The theoretical normal modes were analyzed in terms of symmetry-adapted internal coordinates. Consistent sets of symmetry coordinates applicable for the description of in- and out-of-plane movements of six-membered rings with D-3h and C-3h symmetry were defined for the first time.
机译：使用FTIR光谱结合基质分离技术研究了三硫氰尿酸（C3H3N3S3）单体。红外光谱表明，基质分离的化合物仅采用三硫酮互变异构形式。在紫外线照射下（λ> 270 nm），生成了三硫氰尿酸（三巯基三嗪）的三硫醇互变异构形式。这是分子内三重三硫酮→三硫醇光诱导质子转移的首次观察。通过比较底物和光反应产物的红外光谱与理论计算的三硫酮D-3h和三硫醇的光谱（在DFT（B3LYP）/ 6-31 ++ G（d，p）水平）进行鉴定C-3h结构。在实验光谱中观察到的红外吸收带被指定为计算的正常模式。根据对称的内部坐标分析了理论法线模式。首次定义了适用于描述具有D-3h和C-3h对称性的六元环的平面内和平面外运动的一组对称坐标。

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