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Structure and properties of radical anion and dianion salts of organic dye trans-perinone and its mixed salt with gallium(III) phthalocyanine
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2021-06-22 , DOI: 10.1039/d1nj01636a Maxim A. Faraonov 1, 2, 3, 4 , Nikita R. Romanenko 1, 2, 3, 4 , Maxim V. Mikhailenko 1, 2, 3, 4 , Alexey V. Kuzmin 2, 3, 4, 5 , Salavat S. Khasanov 2, 3, 4, 5 , Dmitri V. Konarev 1, 2, 3, 4
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2021-06-22 , DOI: 10.1039/d1nj01636a Maxim A. Faraonov 1, 2, 3, 4 , Nikita R. Romanenko 1, 2, 3, 4 , Maxim V. Mikhailenko 1, 2, 3, 4 , Alexey V. Kuzmin 2, 3, 4, 5 , Salavat S. Khasanov 2, 3, 4, 5 , Dmitri V. Konarev 1, 2, 3, 4
Affiliation
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Reduction of organic dye trans-perinone (its abbreviation is perinone) in different experimental conditions allows us to obtain and characterize radical anion {cryptand(K+)}[perinone˙−] (1) and dianion {PPN+}2[perinone2−]·2C6H4Cl2 (2) salts of this dye. The salts have layered structures. Perinone˙− radical anions form π–π stacked dimers in 1 with an effective interaction between them, whereas perinone2− dianions are isolated in 2. Reduction of perinone is accompanied by an essential red shift of the absorption bands of the starting dye and, as a result, the salts have absorption nearly in the whole visible range. Strong coupling of spins is observed in the π-stacking [perinone˙−]2 dimers of 1, which are described by the Heisenberg model for isolated pairs of antiferromagnetically interacting spins with J/kB = −38 K. The triplet excited state of the dimers is populated above 50 K. The EPR signal of 1 shows features characteristic of triplets, and the average separation of spins within the dimers estimated in the point-dipole approximation is 8.7 Å. The dimers manifest an intense charge transfer band with a maximum at 1356 nm. A mixed {cryptand(K+)}[(perinone)0.5(GaIIIClPc)]−·3C6H4Cl2 (3) salt with two anionic chromophores – perinone and gallium chloride phthalocyanine – is also obtained in the crystalline form. It has only one negative charge and spin per [(perinone)0.5(GaIIIClPc)] unit. As a result, the magnetic behavior of 3 is described well by contributions from isolated perinone˙− radical anions and {GaIIIClPc}2˙− dimers with effective π–π stacking between phthalocyanines and one negative charge and S = 1/2 spin per dimer.
中文翻译：
有机染料反式-perinone及其与镓(III)酞菁混合盐的自由基阴离子和双阴离子盐的结构和性质
有机染料反式-perinone（其缩写为perinone）在不同实验条件下的还原使我们能够获得和表征自由基阴离子{cryptand(K + )}[perinone˙ − ] ( 1 ) 和二价阴离子{PPN + } 2 [perinone 2 - ]·2C 6 H 4 Cl 2 ( 2 ) 这种染料的盐。盐具有层状结构。紫环酮-自由基阴离子形成π-π堆叠的二聚体在1与它们之间的有效相互作用，而紫环酮2-二价阴离子在分离2. perinone 的还原伴随着起始染料吸收带的基本红移，因此，这些盐几乎在整个可见光范围内都有吸收。在 π 堆积 [perinone˙ − ] 2二聚体1 中观察到自旋的强耦合，这由海森堡模型描述，用于分离的反铁磁相互作用自旋对，J / k B = -38 K。三重激发态二聚体填充在 50 K 以上。1的 EPR 信号显示了三元组的特征特征，并且在点偶极子近似中估计的二聚体内自旋的平均间隔为 8.7 Å。二聚体表现出强烈的电荷转移带，最大值为 1356 nm。一种混合的 {cryptand(K + )}[(perinone) 0.5 (Ga III ClPc)] − ·3C 6 H 4 Cl 2 ( 3 ) 盐与两种阴离子发色团 - perinone 和氯化镓酞菁 - 也以结晶形式获得. 它每 [(perinone) 0.5 (Ga III ClPc)] 单位只有一个负电荷和自旋。因此，3由孤立的 perinone˙ -自由基阴离子和 {Ga III ClPc} 2 ˙ -二聚体的贡献得到了很好的描述，在酞菁和一个负电荷之间具有有效的 π-π 堆积，并且每个二聚体S = 1/2 自旋。
更新日期：2021-07-14
中文翻译：
有机染料反式-perinone及其与镓(III)酞菁混合盐的自由基阴离子和双阴离子盐的结构和性质
有机染料反式-perinone（其缩写为perinone）在不同实验条件下的还原使我们能够获得和表征自由基阴离子{cryptand(K + )}[perinone˙ − ] ( 1 ) 和二价阴离子{PPN + } 2 [perinone 2 - ]·2C 6 H 4 Cl 2 ( 2 ) 这种染料的盐。盐具有层状结构。紫环酮-自由基阴离子形成π-π堆叠的二聚体在1与它们之间的有效相互作用，而紫环酮2-二价阴离子在分离2. perinone 的还原伴随着起始染料吸收带的基本红移，因此，这些盐几乎在整个可见光范围内都有吸收。在 π 堆积 [perinone˙ − ] 2二聚体1 中观察到自旋的强耦合，这由海森堡模型描述，用于分离的反铁磁相互作用自旋对，J / k B = -38 K。三重激发态二聚体填充在 50 K 以上。1的 EPR 信号显示了三元组的特征特征，并且在点偶极子近似中估计的二聚体内自旋的平均间隔为 8.7 Å。二聚体表现出强烈的电荷转移带，最大值为 1356 nm。一种混合的 {cryptand(K + )}[(perinone) 0.5 (Ga III ClPc)] − ·3C 6 H 4 Cl 2 ( 3 ) 盐与两种阴离子发色团 - perinone 和氯化镓酞菁 - 也以结晶形式获得. 它每 [(perinone) 0.5 (Ga III ClPc)] 单位只有一个负电荷和自旋。因此，3由孤立的 perinone˙ -自由基阴离子和 {Ga III ClPc} 2 ˙ -二聚体的贡献得到了很好的描述，在酞菁和一个负电荷之间具有有效的 π-π 堆积，并且每个二聚体S = 1/2 自旋。
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