[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)]

Kamat, Vinayak and Kumara, Karthik and Naik, Krishna and Avinash, K. and Priya, N. and Naveen, S. and Lokanath, N. K. and Vidyanand, R. K. (2017) [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)]. Journal of Molecular Structure, 1149. 357 - 366. ISSN 0022-2860

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Official URL: https://doi.org/10.1016/j.molstruc.2017.07.109

Abstract

In the present work, Cu(II) complexes of 2-(2-benzodthiazol-2-yl)hydrazono)propan-1-ol (L1) and 3-(hydroxyimino)-2-butanone-2-(1H-benzodthiazol-2-yl)hydrazone (L2) are synthesized and characterized by various spectro-analytical techniques. The structure of Cu(II) complex of L1 i.e., CuL1Cl2, 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 CuL1Cl2 and CuL2Cl2 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|| > g⊥ > 2.02) of the complexes are attributed to an axial symmetry with the dx2−y2 ground state having square pyramidal Cu(II) ion. CuL1Cl2 has crystallized in monoclinic crystal system in P21/c space group. The molecular complex has ring-metal (Cg-Me) interactions of the type Cg···>Cu, which contributes to the crystal packing. The Cl⋯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 CH···Cg and Cg-Cg interactions.

Item Type: Article
Uncontrolled Keywords: Copper complexes of benzothiazole hydrazone, Crystal structure of the copper complex, Hirshfeld analysis of metal complex, ESI-MS of a coordination complex
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Depositing User: MUL SWAPNA user
Date Deposited: 19 Jun 2019 09:54
Last Modified: 29 Jun 2019 05:34
URI: http://eprints.uni-mysore.ac.in/id/eprint/3408

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