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The novel copper(I) π,σ-complexes with 1-(aryl)-5-(allylthio)-1H-tetrazoles: Synthesis, structure characterization, DFT-calculation and third-order nonlinear optics

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The present work is directed toward preparation, structure and optical property characterization of tetrazole-containing Cu(I) compounds. By means of the alternating-current electrochemical technique copper(I) π,σ-compounds with 1-(4-methylphenyl)- (Matht), 1-(3-chloro-4-methylphenyl)- (Chmatht) and 1-[2-(trifluoromethyl)phenyl]- (Tfmatht) 5-(allylthio)-1H-tetrazoles were obtained in a single crystal form and structurally characterized by X-ray diffraction and Raman spectroscopy. Matht and Chmatht ligands, being attached to the Cu(I) through S-allylic C = C-bond and two tetrazole N-atoms, form stable centrosymmetric dimers [Cu2(Matht)2(H2O)2](BF4)2 and [Cu2(Chmatht)2(СlO4)2]. The presence of an electron acceptor trifluoromethyl group promotes formation of the monomeric [Cu(Tfmatht)2]BF4 and [Cu(Tfmatht)(NH2SO3)(MeOH)] compounds. The compounds were investigated by means of Raman spectroscopy, third-order nonlinear optics and DFT calculations.
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Keywords: Copper(I); DFT calculation; crystal structure; nonlinear optics; tetrazole

Document Type: Research Article

Affiliations: 1: Department of Chemistry, Ivan Franko National University of Lviv, Lviv, Ukraine; 2: Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, Ljubljana, Slovenia; 3: Department of Chemistry, Nanoscience Center, Univeristy of Jyväskylä, Jyväskylä, Finland; 4: Institute of Optoelectronics and Measuring Systems, Faculty of Electrical Engineering, Czestochowa University of Technology, Czestochowa, Poland

Publication date: April 3, 2019

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