Dichlorido (2-(2-(1H-benzo[d]thiazol-2-yl)hydrazono)propan-1-ol)Cu(II)]: Crystal structure, Hirshfeld surface analysis and correlation of its ESI-MS behavior with [Dichlorido 3-(hydroxyimino)-2-butanone-2-(1H-benzo[d]thiazol-2-yl)hydrazone Cu(II)

摘要

In the present work, Cu(II) complexes of 2-(2-benzo[d]thiazol-2-yl)hydrazono)propan-1-ol (L-1) and 3-(hydroxyimino)-2-butanone-2-(1H-benzo[d]thiazol-2-yphydrazone (L-2) are synthesized and characterized by various spectra-analytical techniques. The structure of Cu(II) complex of L1 i.e., [(CuLCI2)-C-2], is unambiguously determined by single crystal X-ray diffraction method. While similar efforts were unsuccessful in the case of Cu(II) complex of L2 i.e., [CuL2Cl2]. Hence, to avail the structural facts, various cationic/anionic fragments or adducts formed during positive/negative mode electrospray ionization (ESI) of (CuLCl2)-Cl-1 and (CuLCl2)-Cl-2 have been identified with the help of their charge, monoisotopic masses and isotopic distributions. The similarity in the ESI behavior of two complexes has inferred their structural resemblance, which is further supported by DFT optimized structures, EPR spectral studies and analytical measurements. The EPR spectral behavior (g parallel to > g(perpendicular to) > 2.02) of the complexes are attributed to an axial symmetry with the d(x2-y2) ground state having square pyramidal Cu(II) ion. (CuLCl2)-Cl-1 has crystallized in monoclinic crystal system in P21/c space group. The molecular complex has ring-metal (Cg-Me) interactions of the type Cg center dot center dot center dot>Cu, which contributes to the crystal packing. The Cl center dot center dot center dot H (30.6%) interactions have the major contribution among all intermolecular contacts and have played a vital role in the stabilization of the molecular structure, which is extended to 3D network through C H center dot center dot center dot Cg and Cg-Cg interactions. (C) 2017 Elsevier B.V. All rights reserved.