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

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 trigona...

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Published inJournal 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
LanguageEnglish
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
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Abstract 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.
AbstractList 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.
Author Slyvka, Yu.I.
Czaja, P.
Fedorchuk, A.A.
Kityk, I.V.
Goreshnik, E.A.
Mys’kiv, M.G.
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Keywords NLO
Pseudothiohydantoin
copper(I)
DFT
π-Complex
Crystal structure
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Snippet By means of alternating current-electrochemical synthesis novel Cu(I) π-complex of the composition [Cu4(dapt)2Cl4]∙0.38EtOH (dapt –...
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SubjectTerms copper(I)
Crystal structure
DFT
NLO
Pseudothiohydantoin
π-Complex
Title Crystal structure and NLO properties of the novel tetranuclear copper(I) chloride π-complex with 3-allyl-2-(allylimino)-1,3-thiazolidin-4-one
URI https://dx.doi.org/10.1016/j.molstruc.2018.06.017
Volume 1171
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