The present study elucidates the reinvestigation of the photophysical behavior of 3-aminobenzoic acid (3ABA) in solvents of different polarities using the steady-state spectroscopic techniques. Kamlet-Taft and Catalan solvatochromic models have been used to analyze the solvatochromic changes in neat solvents. The hydrogen bond donating ability of the solvent was found to be the main parameter affecting the spectral behavior of 3ABA. The solvatochromic characteristics of 3ABA have also been examined in binary solvent mixtures viz. acetonitrile (ACN)-methanol (MeOH) and benzene (BEN)-MeOH using the concept of preferential solvation. The preferential solvation of 3ABA shows unusual behavior for BEN-MeOH binary mixture and described unnoticed sigmoidal behavior in the ground state and synergistic impact in the excited state. Besides, the 3ABA was studied theoretically by quantum chemical calculations using (HF) Hartree-Fock and (DFT/B3LYP) density functional theories and its electronic absorption bands have been assigned by time-dependent density functional theory (TD-DFT). The effect of solvents on 3ABA was considered using a IEF-PCM-TDDFT (integral equation formalism of the polarizable continuum model- TDDFT) method. Thus, the theoretical results were found to be closer to the experimental results.

本研究阐明了使用稳态光谱技术重新研究 3-氨基苯甲酸 (3ABA) 在不同极性溶剂中的光物理行为。Kamlet-Taft 和 Catalan 溶剂化变色模型已用于分析纯溶剂中的溶剂化变色变化。发现溶剂的氢键供给能力是影响 3ABA 光谱行为的主要参数。3ABA 的溶剂化显色特性也在二元溶剂混合物中进行了研究，即。乙腈 (ACN)-甲醇 (MeOH) 和苯 (BEN)-MeOH 使用优先溶剂化的概念。3ABA 的优先溶剂化显示出 BEN-MeOH 二元混合物的异常行为，并描述了基态下未被注意到的 S 形行为和激发态下的协同影响。除了，使用 (HF) Hartree-Fock 和 (DFT/B3LYP) 密度泛函理论通过量子化学计算对 3ABA 进行了理论上的研究，其电子吸收带已通过时间相关密度泛函理论 (TD-DFT) 分配。使用 IEF-PCM-TDDFT（可极化连续介质模型的积分方程形式 - TDDFT）方法考虑溶剂对 3ABA 的影响。因此，发现理论结果更接近于实验结果。