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Neutral, Zwitterion, Ionic Forms of 5‐Aminoisophthalic Acid in Cocrystals, Salts and Their Optical Properties
ChemistrySelect ( IF 1.9 ) Pub Date : 2019-05-16 , DOI: 10.1002/slct.201901111 Munendra Pal Singh 1 , Arup Tarai 1 , Jubaraj Bikash Baruah 1
ChemistrySelect ( IF 1.9 ) Pub Date : 2019-05-16 , DOI: 10.1002/slct.201901111 Munendra Pal Singh 1 , Arup Tarai 1 , Jubaraj Bikash Baruah 1
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Different ionic and zwitterionic forms of amphoteric 5‐aminoisophthalic acid were observed in the self‐assemblies of five salts and in a cocrystal. The presence of these forms of the molecule caused differences in respective local environments, which were reflected in corresponding absorption and emission spectra in solid state. Dianion of the acid was observed in hydrated 1:2 salt with 6‐methylpyridin‐2‐amine whereas the salt of 5‐methylthiazol‐2‐amine had the zwitterionic anion. The mono‐anion of the 5‐aminoisophthalic acid was observed in the salt of 4,6‐dimethylpyrimidin‐2‐amine. The self‐assembly of the 1:1 cocrystal of caffeine with 5‐aminoisophthalic acid had neutral form of the acid and the cationic form of the acid was observed in the perchlorate and bromide salts. DFT‐calculation with using CAMB3LYP functional with 6–31+G (d,p) as basis set in gas‐phase showed that different HOMO‐LUMO gaps of the neutral, cation and anion forms and these were reflected in the corresponding UV‐visible spectra of the salt. The changes in intra‐molecular charge transfer (ICT) fluorescence emissions in solid samples due to the different ionic forms were demonstrated.
中文翻译：
共晶体，盐中5-氨基间苯二甲酸的中性，两性离子，离子形式及其光学性质
在五种盐的自组装体和共晶中观察到了不同的离子型和两性离子型的5-氨基间苯二甲酸。这些分子形式的存在引起各自局部环境的差异，这反映在固态的相应吸收和发射光谱中。在与6-甲基吡啶-2-胺的水合1：2盐中观察到酸的阴离子，而5-甲基噻唑-2-胺的盐则具有两性离子阴离子。在4,6-二甲基嘧啶-2-胺的盐中观察到5-氨基间苯二甲酸的单阴离子。咖啡因与5-氨基间苯二甲酸的1：1共结晶的自组装具有酸的中性形式，并且在高氯酸盐和溴化物盐中观察到了酸的阳离子形式。使用具有6–31 + G的CAMB3LYP函数进行DFT计算（d，p）作为气相的基础，表明中性，阳离子和阴离子形式的HOMO-LUMO间隙不同，这些间隙反映在盐的相应UV-可见光谱中。证明了由于离子形式的不同，固体样品中分子内电荷转移（ICT）荧光发射的变化。
更新日期：2019-05-16
中文翻译：
共晶体，盐中5-氨基间苯二甲酸的中性，两性离子，离子形式及其光学性质
在五种盐的自组装体和共晶中观察到了不同的离子型和两性离子型的5-氨基间苯二甲酸。这些分子形式的存在引起各自局部环境的差异，这反映在固态的相应吸收和发射光谱中。在与6-甲基吡啶-2-胺的水合1：2盐中观察到酸的阴离子，而5-甲基噻唑-2-胺的盐则具有两性离子阴离子。在4,6-二甲基嘧啶-2-胺的盐中观察到5-氨基间苯二甲酸的单阴离子。咖啡因与5-氨基间苯二甲酸的1：1共结晶的自组装具有酸的中性形式，并且在高氯酸盐和溴化物盐中观察到了酸的阳离子形式。使用具有6–31 + G的CAMB3LYP函数进行DFT计算（d，p）作为气相的基础，表明中性，阳离子和阴离子形式的HOMO-LUMO间隙不同，这些间隙反映在盐的相应UV-可见光谱中。证明了由于离子形式的不同，固体样品中分子内电荷转移（ICT）荧光发射的变化。
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