[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)]
| Autor: | Karthik Kumara, Krishnappagowda Lokanath Neratur, Avinash Kotian, Priya Netalkar, Vidyanand K. Revankar, Vinayak Kamat, Naveen Shivalingegowda, Krishna Naik |
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| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
010405 organic chemistry Chemistry Stereochemistry Electrospray ionization Organic Chemistry Hydrazone Crystal structure 010402 general chemistry 01 natural sciences Square pyramidal molecular geometry 0104 chemical sciences Analytical Chemistry law.invention Inorganic Chemistry Crystallography law Molecule Electron paramagnetic resonance Single crystal Spectroscopy Monoclinic crystal system |
| Zdroj: | Journal of Molecular Structure. 1149:357-366 |
| ISSN: | 0022-2860 |
| Popis: | In the present work, Cu(II) complexes of 2-(2-benzo[d]thiazol-2-yl)hydrazono)propan-1-ol (L1) and 3-(hydroxyimino)-2-butanone-2-(1H-benzo[d]thiazol-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 C H···Cg and Cg-Cg interactions. |
| Databáze: | OpenAIRE |
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