Development of new 2-(Benzothiazol-2-ylimino)-2,3-dihydro-1H-imidazol-4-ol complexes as a robust catalysts for synthesis of thiazole 6-carbonitrile derivatives supported by DFT studies.

• Synthesis of new benzothiazol metal complexes and their characterization. • Geometry optimization for structural verification. • Investigation the activity of the prepared complexes in catalytic organic synthesis. • Prediction the reaction mechanism supported by DFT study. Here, using Pd2+, Fe3+, and Ni2+ ions, we established new imidazole complexes. These complexes were described in the initial section to provide their chemical formulas. With the exception of the Pd (II) chelate (BIL-Pd), which has a square-planer configuration, the octahedral geometry was recommended for the other examined complexes. The condensation reaction of three components of aromatic aldehyde, 2,4 thiazolidinedione, and malononitrile results in the straightforward and highly efficient one-pot synthesis of 5-amino-2-oxo-3,7-dihydro-2H-pyrano[2,3- d ]thiazole-6-carbonitrile derivatives under controlled and environmentally friendly reaction conditions. (BIL-Pd) provides an effective, recyclable and promising heterogeneous solid catalyst. Utilizing a green solvent (EtOH/H 2 O), a shorter reaction time, and excellent efficiency (98%) were the main benefits of the recommended catalyst. In addition, the environmentally friendly features of this synthetic procedure were further investigated by looking at BIL-capacity Pd's to be recycled for six consecutive cycles without significantly losing catalytic activity. In addition, the BILPd complex outperformed alternative Lewis acids, basic catalysts, and ionic liquids in the production of 5-amino-2-oxo-3,7-dihydro-2H-pyrano[2,3- d ]thiazole-6-carbonitrile derivatives.It is desired due to its mild conversion and compatibility with a variety of functional groups. Additionally, computational issues were usually taken into account in conjunction with how they influenced identifying or announcing functionally relevant variable qualities. In order to elucidate the reasons for the superiority of the BILPd complex, DFT analysis was also used. To support the proposed methodology, the optimization procedure for intermediates was also put into practice. Using a combination of H 2 O and C 2 H 5 OH as an environmentally friendly solvent and green catalytic technique the catalyst exhibits high selectivity and reactivity under mild reaction conditions, making it a promising candidate for a wide range of applications in green chemistry. This strategy's simplicity, safety, commercially accessible catalyst, stability, fast reaction time, and outstanding yields may be used in the industry in the future. [ABSTRACT FROM AUTHOR]