A Combined Experimental and Theoretical Study on the Formation of a Cyclic Tetrameric Water Cluster and a Similar Type of Cyclic Cluster in Copper(II) Schiff Base Complexes

作者：Roy Sourav; Basak Tanmoy; Khan Samim; Drew Michael G B; Bauza Antonio; Frontera Antonio^*; Chattopadhyay Shouvik^*

来源：ChemistrySelect, 2017, 2(29): 9336-9343.

DOI：10.1002/slct.201701266

• Copper complex
• DFT study
• Schiff Base
• Water cluster

Two copper(II) complexes, [CuL1]center dot 2H(2)O (1) and [CuL2]center dot H2O (2) [where H2L1 {= N,N'-bis(3-methoxysalicylidene) propane-1,3-diamine} and H2L2 {= N,N'-bis(3-ethoxysalicylidene) propane-1,3-diamine} are potential hexadentate N2O4 donor compartmental Schiff bases], were synthesized and characterized. In each complex, copper(II) was placed in the inner N2O2 environment, with a four-coordinate distorted square planar environment keeping the outer O-4 compartment pendant. Lattice water molecules were hydrogen bonded with the pendant O-4 compartments of the Schiff base ligands. Both complexes formed self-assembled dimers via chelate ring center dot center dot center dot chelate ring and C-H center dot center dot center dot pi interactions. A cyclic tetrameric water cluster was stabilized by the oxygen rich region of the Schiff-base ligand in complex 1. A similar type of cyclic cluster involving two water molecules was also observed in complex 2. These supramolecular assemblies were analysed via a DFT study at the M06-2X/def2-TZVP level of theory.

• 出版日期2017-10-11