The solvatochromic effect of solvents on the absorption and fluorescence spectra of three carbocyanine dyes, namely 1,1′,3,3,3′,3′-hexamethylindocarbocyanine chloride (HIC); 1,1′,3,3,3′,3′-hexamethylindodicarbocyanine iodide (HIDC); and 3,3′-diethyloxadicarbocyanine iodide (DODC), have been investigated. The experimental ground and excited-state dipole moments of the dyes have been estimated via the well-known models by Lippert-Mataga, Bakhshiev, Kawski-Chamma-Viallet, and the Dimroth-Reichardt’s empirical model. The influence of the solvation effect on the luminescence quantum yields was also examined and a strong correlation between the luminescence quantum yield values and the solvent viscosity was established. The fluorescence signal enhancement sensitivities between dyes were compared based on the Förster-Hoffmann equation. DFT and TDDFT calculations at the CAM-B3LYP/6-31G(d,p) level of theory were performed for the analysis of the nature of the electron transitions in absorption and excitation processes. Six phases different in polarity were considered during these computations, namely the gas, toluene, chloroform, acetone, methanol, and water. Transition electron density plots, Mulliken atomic partial charges, and Mayer bond orders were used for the analysis of the redistribution of electron density upon excitation. The specific behavior of the dyes in the glycerol medium was interpreted via the analysis of non-covalent interactions between the dye and glycerol molecules in terms of the reduced density gradient method.

溶剂的溶剂化变色效应对三种碳菁染料即1,1'，3,3,3'，3'-六甲基吲哚碳菁氯化物（HIC）的吸收和荧光光谱；1,1'，3,3,3'，3'-六甲基茚二碳菁碘化物（HIDC）; 和3,3'-二乙基氧二羰基花青碘化物（DODC）已被研究。染料的实验基态和激发态偶极矩已通过Lippert-Mataga，Bakhshiev，Kawski-Chamma-Viallet和Dimroth-Reichardt的经验模型通过众所周知的模型进行了估算。还研究了溶剂化效应对发光量子产率的影响，并且建立了发光量子产率值和溶剂粘度之间的强相关性。基于Förster-Hoffmann方程比较了染料之间的荧光信号增强敏感性。在CAM-B3LYP / 6-31G（d，p）的理论水平上进行了DFT和TDDFT计算，以分析吸收和激发过程中电子跃迁的性质。在这些计算中考虑了极性不同的六个相，即气相，甲苯，氯仿，丙酮，甲醇和水。跃迁电子密度图，Mulliken原子部分电荷和Mayer键阶用于分析激发后电子密度的重新分布。染料在甘油介质中的特定行为是通过降低密度梯度法分析染料和甘油分子之间的非共价相互作用来解释的。p）进行了理论水平的分析，以分析吸收和激发过程中电子跃迁的性质。在这些计算中考虑了极性不同的六个相，即气相，甲苯，氯仿，丙酮，甲醇和水。跃迁电子密度图，Mulliken原子部分电荷和Mayer键阶用于分析激发后电子密度的重新分布。染料在甘油介质中的特定行为是通过降低密度梯度法分析染料和甘油分子之间的非共价相互作用来解释的。p）进行了理论水平的分析，以分析吸收和激发过程中电子跃迁的性质。在这些计算中考虑了极性不同的六个相，即气相，甲苯，氯仿，丙酮，甲醇和水。跃迁电子密度图，Mulliken原子部分电荷和Mayer键阶用于分析激发后电子密度的重新分布。染料在甘油介质中的特定行为是通过降低密度梯度法分析染料和甘油分子之间的非共价相互作用来解释的。Mulliken原子部分电荷和Mayer键阶用于分析激发后电子密度的重新分布。染料在甘油介质中的特定行为是通过降低密度梯度法分析染料和甘油分子之间的非共价相互作用来解释的。Mulliken原子部分电荷和Mayer键阶用于分析激发后电子密度的重新分布。通过分析染料和甘油分子之间的非共价相互作用，通过降低密度梯度法来解释染料在甘油介质中的特定行为。