This effort was performed to investigate the nonlinear optical (NLO) properties of 2-aminobenzothiazole (ABT) molecule at a sophisticated level of theory (DFT/CAM-B3LYP/6-311++G(d,p)). The study included the investigation of NLO properties of the three tautomeric forms of ABT in the gas and solvents of different polarities. The study extended to study the NLO properties of the most stable tautomeric form of ABT (T1ABT) substituted at position C3 with electron-donor/electron-acceptor groups. Additionally, the quantum chemical parameters of the three tautomeric forms in the gas and six solvents were calculated and analyzed.

中文翻译：

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DFT研究气相和不同溶剂中2-氨基苯并噻唑（ABT）互变异构体和衍生物的线性和非线性光学性质

进行了这项工作，以深入研究理论水平（DFT / CAM-B3LYP / 6-311 ++ G（d，p））研究2-氨基苯并噻唑（ABT）分子的非线性光学（NLO）特性。这项研究包括研究三种极性的ABT互变异构形式在气体和不同极性溶剂中的NLO性质。该研究扩展到研究最稳定的ABT互变异构形式（T1ABT）在C3位被电子给体/电子受体基团取代的NLO性质。另外，计算并分析了气体和六种溶剂中三种互变异构形式的量子化学参数。