DFT investigation on the linear and nonlinear optical properties of the tautomers and derivatives of 2-aminobenzothiazole (ABT) in the gas phase and different solvents

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. (C) 2020 The Authors. Published by Elsevier B.V. on behalf of King Saud University.