Crystal structure and NLO properties of the novel tetranuclear copper(I) chloride π-complex with 3-allyl-2-(allylimino)-1,3-thiazolidin-4-one

• Published in: Journal of molecular structure Vol. 1171; pp. 644 - 649
• Main Authors: Fedorchuk, A.A., Slyvka, Yu.I., Goreshnik, E.A., Kityk, I.V., Czaja, P., Mys’kiv, M.G.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.11.2018
• Subjects: copper(I); Crystal structure; DFT; NLO; Pseudothiohydantoin; π-Complex; NLO; Pseudothiohydantoin; copper(I); DFT; π-Complex; Crystal structure
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.06.017

By means of alternating current-electrochemical synthesis novel Cu(I) π-complex of the composition [Cu4(dapt)2Cl4]∙0.38EtOH (dapt – (2Z)-3-allyl-2-(allylimino)-1,3-thiazolidin-4-one was obtained and studied by X-ray single crystal diffraction and IR-spectroscopy. π-Complex crystallizes in the trigonal centrosymmetric space group R‾3 and is built of dimeric tetranuclear [Cu4(dapt)2Cl4] fragments. Disordered solvent molecules are located in the voids of crystal structure. It was shown experimentally a high coherent laser induced second order effects like second harmonic generation. Principal role of the absorption due to 3dCu states is shown. [Display omitted] •Novel CuCl π-complex with diallylpseudothiohydantoin was obtained by ac-technique.•The optimized geometry and some NLO parameters were found using DFT calculation.•A high coherent laser stimulated second harmonic generation was observed.