X-ray Structure and DFT Studies of a New Square Planar Silver(I) Complex of Ketene S,S-Dithioacetal Ligand

Abstract

The [AgL2]ClO4 complex, where L is ketene S,S-dithioacetal type ligand, is synthesized and characterized using elemental analysis, different spectroscopic techniques (FTIR and NMR) and single crystal X-ray diffraction (SC-XRD). The Ag-atom is coordinated by two oxygen and two sulfur atoms of both bidentate ligands resulting in a distorted square planar environment augmented by two weak contacts with two oxygen atoms from the perchlorate anion. The H⋯H (42.0%), O⋯H (29.7%), C⋯H (10.8%) and S⋯H (11.7%) intermolecular contacts were quantified using Hirshfeld analysis. The PBEPBE and WB97XD methods are the best to predict the Ag–S and Ag–O(L) distances. Natural bond orbital (NBO) analysis showed that each ligand (L) transferred 0.1507 e (exp. 0.1715 e) to Ag-atom while the perchlorate anion lost 0.1748 e (exp. 0.1481 e) to silver {0.5227 e (exp. 0.5088 e)}. Graphical Abstract: The structure aspects of the newly synthesized square planar [AgL2]ClO4 complex, where L is ketene S,S-dithioacetal ligand, were analyzed using different spectroscopic techniques (FT-IR, NMR) and X-ray single crystal structure combined with DFT calculations. [Figure not available: see fulltext.].