Avadanei Mihaela Iuliana, Avadanei Ovidiu Gabriel, Dorohoi Dana Ortansa
Petru Poni Institute of Macromolecular Chemistry, 41A Gr. Ghica Voda Alley, 700487 Iasi, Romania.
Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd, 700506 Iasi, Romania.
Molecules. 2025 Jul 29;30(15):3162. doi: 10.3390/molecules30153162.
The solvatochromic properties of 48 solvents of three benzo-[f]-quinolinium methylids (BfQs) were analyzed within the theories of the variational model and Abe's model of the liquid. The electro-optical properties of BfQs in the first excited state were determined based on the charge transfer process that occurs from the ylid carbon to the nitrogen atom. The dipole moments and the polarizabilities in the first excited state were calculated according to the two models. The quantum chemical calculations helped in understanding the relationship between the molecular structure and absorption properties of the ground state. It is concluded that several key parameters modulate the strength of the charge transfer and they work in synergy, and the most important are as follows: (i) isomerism around the single polar bond, and (ii) the properties of the solvent. The link between geometrical conformation and the zwitterionic character make the studied BfQs very sensitive chromophores for sensors and optical switching devices.
在液体的变分模型和阿部模型理论范围内，分析了三种苯并[f]喹啉鎓亚甲基（BfQs）的48种溶剂的溶剂化显色特性。基于从叶立德碳到氮原子发生的电荷转移过程，确定了处于第一激发态的BfQs的电光特性。根据这两种模型计算了第一激发态的偶极矩和极化率。量子化学计算有助于理解基态分子结构与吸收特性之间的关系。得出的结论是，几个关键参数调节电荷转移强度，且它们协同作用，其中最重要的如下：（i）单极性键周围的异构现象，以及（ii）溶剂的性质。几何构象与两性离子特性之间存在的联系，使得所研究的BfQs成为用于传感器和光开关器件的非常灵敏的发色团。
