A1 Journal article (refereed)
Crystal structure, computational study and nonlinear optical properties of the novel copper(I) π,σ-complexes based on 3,4-diphenyl-5-allylsulfanyl-4H-1,2,4-triazole (2024)
Fedko, A.M., Slyvka, Yu.I., Goreshnik, E.A., Jȩdryka, J., Rakus, P., & Morozov, D. (2024). Crystal structure, computational study and nonlinear optical properties of the novel copper(I) π,σ-complexes based on 3,4-diphenyl-5-allylsulfanyl-4H-1,2,4-triazole. Journal of Molecular Structure, Early online, Article 139552. https://doi.org/10.1016/j.molstruc.2024.139552
JYU authors or editors
Publication details
All authors or editors: Fedko, A.M.; Slyvka, Yu.I.; Goreshnik, E.A.; Jȩdryka, J.; Rakus, P.; Morozov, D.
Journal or series: Journal of Molecular Structure
ISSN: 0022-2860
eISSN: 1872-8014
Publication year: 2024
Publication date: 04/08/2024
Volume: Early online
Article number: 139552
Publisher: Elsevier
Publication country: Netherlands
Publication language: English
DOI: https://doi.org/10.1016/j.molstruc.2024.139552
Publication open access: Not open
Publication channel open access:
Web address of parallel published publication (pre-print): https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4841514
Abstract
This work is devoted to the synthesis, structure characterization, and nonlinear optical properties investigation of the novel copper(I) η2-π-complexes [CuICuII(Dphatr)Br3] (1), [Cu2(Dphatr)2(CF3COO)2]∙H2O (2), [Cu2(Dphatr)2(C6H5SO3)2] (3), and [Cu2(Dphatr)2(CH3C6H4SO3)2]∙2CH3OH (4) based on 3,4-diphenyl-5-allylsulfanyl-4H-1,2,4-triazole (Dphatr). The distinguishing feature of structure 1 is the presence of two crystallographically independent copper ions (Cu(I) and Cu(II)), each of which have a markedly different coordination environment and form an infinite inorganic chain. The structures of 2-4 are constructed from the isolated centrosymmetric dimers, formed by two π,σ-coordinated copper(I) ions, by two pairs of N atoms of triazole cycles, and by O atom of an anionic part. Energy frameworks computational analysis for Dphatr structure has been performed. Measurements of the generation of the second harmonic of the light were performed in the reflected mode using a pulsed Nd:YAG fs laser.
Keywords: coordination complexes; copper; crystals; density functional theory; optical properties
Free keywords: copper(I)π-complex; 1,2,4-triazole; crystal structure; DFT; non-linear optics
Contributing organizations
Ministry reporting: Yes
Preliminary JUFO rating: 1
