We report the synthesis and characterization, colorimetric anion sensors properties, density functional theory (DFT) calculation studies of a Schiff base (E)-2-[(3,5-bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol. The molecular structure of the title compound was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using DFT. The experimental and calculated data (using DFT) of the title compound have been compared. To investigate the tautomeric stability, some properties such as total energy, HOMO and LUMO energies, the chemical hardness (η), the ionization potential, the electron affinity, the absolute electronegativity (χ), the absolute softness (σ) of the compound were obtained at B3LYP/6–311++G(d,p) level in the gas phase and solvent phase. The calculated results showed that the enol-imine form of the compound was more favorite than keto-amine form. The colorimetric response of the Schiff base receptors in DMSO was investigated.Graphical AbstractSynthesis and characterization, colorimetric anion sensors properties and density functional theory (DFT) calculation studies of a Schiff base (E)-2-[(3,5-bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol have been reported in the study.

中文翻译：

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(E)-2-[(3,5-双(三氟甲基)苯基亚氨基)甲基]-4-氯苯酚的合成、晶体结构、阴离子传感应用和DFT研究

我们报告了希夫碱 (E)-2-[(3,5-双(三氟甲基)苯基亚氨基)甲基]-4-氯苯酚的合成和表征、比色阴离子传感器特性、密度泛函理论 (DFT) 计算研究。标题化合物的分子结构使用 X 射线单晶数据通过实验确定，并与使用 DFT 的理论计算预测的结构进行比较。比较了标题化合物的实验数据和计算数据（使用 DFT）。为了研究互变异构稳定性，化合物的一些性质如总能量、HOMO 和 LUMO 能量、化学硬度 (η)、电离势、电子亲和力、绝对电负性 (χ)、绝对柔软度 (σ) 是在气相和溶剂相中以 B3LYP/6–311++G(d,p) 水平获得。计算结果表明，该化合物的烯醇亚胺形式比酮胺形式更受欢迎。研究了 DMSO 中 Schiff 碱受体的比色响应。 图形摘要 Schiff 碱 (E)-2-[(3,5-bis(trifluoromethyl) 的合成和表征、比色阴离子传感器特性和密度泛函理论 (DFT) 计算研究)苯基亚氨基)甲基]-4-氯苯酚在研究中已有报道。