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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Lowest Electronically Excited Triplet States of 1,2,4,5-Tetracyanobenzene and Tetracyanopyrazine by Matrix-Isolation Infrared Spectroscopy Combined with a Density-Functional-Theory Calculation
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Lowest Electronically Excited Triplet States of 1,2,4,5-Tetracyanobenzene and Tetracyanopyrazine by Matrix-Isolation Infrared Spectroscopy Combined with a Density-Functional-Theory Calculation

机译：基质隔离红外光谱结合密度泛函理论计算的最低电子激发态的1,2,4,5-四氮杂苯和四氰基吡嗪三重态

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摘要

The infrared spectra of photoexcited transient species produced during UV irradiation from 1,2,4,5-tgetracyanobenzene (TCNB) and tetracyanopyrazine (TCNP) i low-temperature argon matrices were measured with a Fourier-trans-form infrared 9FTIR) spectrophotometer.The produced transient species were identified as the lowest electronically excited triplet states,T_1,by a comparison of the observed infrared spectra with the calculated spectral patterns obtained by the hybrid density-functional-theory (DFT) method.The vibrational wavenumbers of the asymmetric C ident to N stretching modes in the T_1 states were found to be hifted to the low-wavenumber side by about 150 cm~(-1),indicating that the bonds of the cyano groups,-C ident to N,in the T_1 states are close to cumulative double bonds,C=C=N.This observation is supported by calculations of the optimized geometrical structures and the Mulliken spin density obtained by the DFT method.
机译：用傅立叶变换红外9FTIR分光光度计测量了1,2,4,5-三苯甲基氨基苯（TCNB）和四氰基吡嗪（TCNP）在低温氩气基质中紫外激发过程中产生的光激发瞬态物质的红外光谱。通过将观察到的红外光谱与通过混合密度泛函理论（DFT）方法获得的计算光谱图进行比较，将产生的瞬态物质识别为最低的电子激发三重态T_1。在T_1状态中，N的拉伸模态向低波数侧偏移了约150cm〜（-1），表明在T_1状态中，与N相同的氰基-C的键很近。对于累积的双键，C = C = N。通过优化的几何结构和DFT方法获得的Mulliken自旋密度的计算可支持此观察。

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