Synthesis, Structural Characterization, and Theoretical Studies of Silver(I) Complexes of Dihydrobis(2-mercapto-benzothiazolyl) Borate

The complexes [Ag{κ 3 -S,S′,H-H 2 B(mbz) 2 }(PR 3 )] x , (1: x = 2, R = Ph; 2: x = 1, R = Cy) (mbz = 2-mercaptobenzothiazolyl) and amidine based dihydro(2-mercaptobenzo-thiazolyl) borates, [HN=C(Ph)–NH(R)–H 2 B(mbz)] (3: R = 2,6-diisopropylphenyl and 4: R = Ph) were synthesized and characterized by various spectroscopic methods and single-crystal X-ray crystallography. Complex [Ag{κ 3 -S,S′,H-H 2 B(mbz) 2 }(PPh 3 )] 2 (1) has a dimeric structure in its crystalline state, in which central silver(I) atoms adopt a distorted trigonal bipyramid arrangement. In contrast, complex [Ag{κ 3 -S,S′,H-H 2 B(mbz) 2 }(PCy 3 )] (2) has a monomeric structure in its crystalline state, in which the central silver(I) atoms adopt a distorted trigonal planar arrangement. Infrared spectroscopy was utilized as a tool for investigating the presence of M···H–B interactions. In addition, density functional theory (DFT) calculations were used to analyse the B–H···[M] bonding interaction in the metal borate complexes.