Novel bis(benzothiazole-oxime)-based Pd(II)-complex: synthesis, characterization, quantum chemical calculations, and catalytic significance in Suzuki–Miyaura and Heck–Mizoroki cross coupling reactions

Abstract

In the present work, a novel binuclear benzothiazole-oxime Pd(II) complex was synthesized, characterized (elemental analysis, infrared spectroscopy, thermogravimetric analysis, ultraviolet–visible spectroscopy, nuclear magnetic resonance, and conductance measurements), and explored for its catalytic activity in Suzuki–Miyaura and Heck–Mizoroki cross-coupling reactions of different aryl- and heteroaryl halides with arylboronic acids and styrene, respectively, using the microwave irradiation conditions. The electronic arrangement, type of hybridization, and nature of bonding in the Pd-complex were investigated by natural bond orbital analysis. Time-dependent density functional theory calculations were carried out to understand the electronic transitions in the related experimental observations.