Conformational isomers of dichloro bis (1,3-diaminopropane) copper(II): Synthesis, characterization and DFT modeling

We have synthesized and structurally characterized a new doubly chloro bridged dimeric copper(II) complex, [Cu2(μ-Cl)2(HL)2Cl2] (1) based on a Schiff base ligand, 5-[(pyridin-2-ylmethylene)-amino]-pentan-1-ol). Single crystal X-ray diffraction shows the presence of dinuclear copper(II) centres in a square pyramidal geometry linked by obtuse double chloro bridge. The magnetic study illustrated that weak antiferromagnetic interactions (J = -0.47 cm(-1)) prevail in complex 1 which is well supported by magneto-structural correlation. This compound adds to the library of doubly chloro bridged copper(ii) complexes in the regime of spin state cross over. DFT calculations have been conducted within a broken-symmetry (BS) framework to investigate the exchange interaction further which depicts that the approximate spin projection technique yields the best corroboration of the experimental J value. Spin density plots show the presence of an ∼0.52e charge residing on the copper atom along with a substantial charge on bridging and peripheral chlorine atoms. The potential of complex1 to act as an anticancer agent is thoroughly examined on a series of liver cancer cell lines and screening shows the HepG2 cell line exhibits maximum cytotoxicity by phosphatidyl serine exposure in the outer cell membrane associated with ROS generation and mitochondrial depolarization with increasing time in the in vitro model system.

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Doubly chloro bridged dimeric copper(ii) complex: magneto-structural correlation and anticancer activity

Sikdar

Modak

Bose

et al. 2015

Dalton Trans.

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Quantum chemical computational studies of 1,3-diammonium propylarsenate: a semi organic crystalline salt

Senthilkumar¹,

Kanagathara

Ragavendran

et al. 2021

Inorganic and Nano-Metal Chemistry

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Conformational isomers of dichloro bis (1,3-diaminopropane) copper(II): Synthesis, characterization and DFT modeling

Cited by 2 publications

References 43 publications

Doubly chloro bridged dimeric copper(ii) complex: magneto-structural correlation and anticancer activity

Doubly chloro bridged dimeric copper(ii) complex: magneto-structural correlation and anticancer activity

Quantum chemical computational studies of 1,3-diammonium propylarsenate: a semi organic crystalline salt

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