%0 Journal Article %A Zaman, Akhtaruz %A Khan, Samim %A Dutta, Basudeb %A Yakout, Sobhy M. %A Ibrahim, Shebl S. %A Mir, Mohammad Hedayetullah %D 2019 %T Synthesis and characterization of a new 4-styrylpyridine based square planar copper(II) complex: exploration of phenoxazinone synthase-mimicking activity and DFT study %U https://tandf.figshare.com/articles/journal_contribution/Synthesis_and_characterization_of_a_new_4-styrylpyridine_based_square_planar_copper_II_complex_exploration_of_phenoxazinone_synthase-mimicking_activity_and_DFT_study/9534494 %R 10.6084/m9.figshare.9534494.v1 %2 https://tandf.figshare.com/ndownloader/files/17163605 %K Copper(II) %K crystal structure %K bio-mimicking study %K phenoxazinone synthase %K DFT study %X

A new 4-styrylpyridine (4-spy)-based square planar copper(II) complex, [Cu(4-spy)2(NCS)2] {4-spy = 4-styrylpyridine} (1), has been synthesized and characterized by elemental analysis and single-crystal X-ray diffraction study. The complex crystallizes in triclinic space group Pī and forms square planar geometry. Complex 1 is self-assembled to construct 3D supramolecular architecture via π–π interactions. Complex 1 exhibits strong biomimetic phenoxazinone synthase-like activity under mild conditions for the aerial oxidation of o-aminophenol to amino phenoxazinone, i.e. modeling the catalytic function of the copper-containing enzyme phenoxazinone synthase. The turnover number (k cat) for the process in methanol is 50.13 × 10−2 s−1. The mechanism of phenoxazinone synthase-like activity has been proposed for the Cu(II) catalyst with the help of mass spectral analysis. Density functional theory study has also been explored to corroborate the experimental findings.

%I Taylor & Francis