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FTIR Spectroelectrochemistry of F4TCNQ Reduction Products and Their Protonated Forms.
Analytical Chemistry ( IF 6.7 ) Pub Date : 2020-05-01 , DOI: 10.1021/acs.analchem.0c00615 Kristen E Watts 1 , Kayla E Clary 1 , Dennis L Lichtenberger 1 , Jeanne E Pemberton 1
Analytical Chemistry ( IF 6.7 ) Pub Date : 2020-05-01 , DOI: 10.1021/acs.analchem.0c00615 Kristen E Watts 1 , Kayla E Clary 1 , Dennis L Lichtenberger 1 , Jeanne E Pemberton 1
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The tetrafluorinated derivative of 7,7,8,8-tetracyanoquinodimethane (TCNQ), 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), is of interest for charge transfer complex formation and as a p-dopant in organic electronic materials. Fourier transform infrared (FTIR) spectroscopy is commonly employed to understand the redox properties of F4TCNQ in the matrix of interest; specifically, the ν(C≡N) region of the F4TCNQ spectrum is exquisitely sensitive to the nature of the charge transfer between F4TCNQ and its matrix. However, little work has been done to understand how these vibrational modes change in the presence of possible acid/base chemistry. Here, FTIR spectroelectrochemistry is coupled with density functional theory spectral simulation for study of the electrochemically generated F4TCNQ radical anion and dianion species and their protonation products with acids. Vibrational modes of HF4TCNQ-, formed by proton-coupled electron transfer, are identified, and we demonstrate that this species is readily formed by strong acids, such as trifluoroacetic acid, and to a lesser extent, by weak acids, such as water. The implications of this chemistry for use of F4TCNQ as a p-dopant in organic electronic materials is discussed.
中文翻译：
F4TCNQ还原产物及其质子化形式的FTIR光谱电化学
7,7,8,8-四氰基喹二甲烷（TCNQ），2,3,5,6-四氟-7,7,8,8-四氰基喹二甲烷（F4TCNQ）的四氟化衍生物对于电荷转移络合物的形成和制备具有重要意义。有机电子材料中的p型掺杂剂。通常使用傅里叶变换红外（FTIR）光谱来了解目标基质中F4TCNQ的氧化还原特性。具体来说，F4TCNQ光谱的ν（C≡N）区对F4TCNQ及其矩阵之间的电荷转移性质非常敏感。但是，几乎没有任何工作来了解在可能的酸/碱化学物质存在下这些振动模式如何变化。这里，FTIR光谱电化学与密度泛函理论光谱模拟相结合，用于研究电化学生成的F4TCNQ自由基阴离子和二价阴离子物种及其酸的质子化产物。质子耦合电子转移形成的HF4TCNQ-的振动模式得到了确定，并且我们证明了该物质易于由强酸（如三氟乙酸）形成，而在较小程度上由弱酸（如水）形成。讨论了该化学方法对于将F4TCNQ用作有机电子材料中的p型掺杂剂的意义。
更新日期：2020-05-01
中文翻译：
F4TCNQ还原产物及其质子化形式的FTIR光谱电化学
7,7,8,8-四氰基喹二甲烷（TCNQ），2,3,5,6-四氟-7,7,8,8-四氰基喹二甲烷（F4TCNQ）的四氟化衍生物对于电荷转移络合物的形成和制备具有重要意义。有机电子材料中的p型掺杂剂。通常使用傅里叶变换红外（FTIR）光谱来了解目标基质中F4TCNQ的氧化还原特性。具体来说，F4TCNQ光谱的ν（C≡N）区对F4TCNQ及其矩阵之间的电荷转移性质非常敏感。但是，几乎没有任何工作来了解在可能的酸/碱化学物质存在下这些振动模式如何变化。这里，FTIR光谱电化学与密度泛函理论光谱模拟相结合，用于研究电化学生成的F4TCNQ自由基阴离子和二价阴离子物种及其酸的质子化产物。质子耦合电子转移形成的HF4TCNQ-的振动模式得到了确定，并且我们证明了该物质易于由强酸（如三氟乙酸）形成，而在较小程度上由弱酸（如水）形成。讨论了该化学方法对于将F4TCNQ用作有机电子材料中的p型掺杂剂的意义。
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