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Pregled bibliografske jedinice broj: 1131914

Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION: X-RAY AND NMR STUDY


Perić, Berislav; Pantalon Juaraj, Natalija; Štefanić, Zoran; Kirin, Srećko
Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION: X-RAY AND NMR STUDY // BOOK OF ABSTRACTS / Hrvoj, Vančik ; Jerzy, Cioslowski ; Danijel, Namjesnik (ur.).
Zagreb: Hrvatsko Kemijsko Društvo, 2021. str. 36-36 (predavanje, domaća recenzija, sažetak, znanstveni)


CROSBI ID: 1131914 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION: X-RAY AND NMR STUDY
(Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION:X-RAY AND NMR STUDY)

Autori
Perić, Berislav ; Pantalon Juaraj, Natalija ; Štefanić, Zoran ; Kirin, Srećko

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
BOOK OF ABSTRACTS / Hrvoj, Vančik ; Jerzy, Cioslowski ; Danijel, Namjesnik - Zagreb : Hrvatsko Kemijsko Društvo, 2021, 36-36

ISBN
978-953-8334-02-3

Skup
Math/Chem/Comp 2021 – 32nd MC2 Conference

Mjesto i datum
Dubrovnik, Hrvatska, 7-11.06.2021

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
crystal structure ; zinc complex ; X-ray diffraction ; NMR

Sažetak
In our research of iminodiacetamide (imda) [1] and bis(2-picolyl)amine (bpa) [2] ligands and their coordination to metal cations, we concluded that imda ligands form almost exclusively trans- fac, while bpa ligands gave preferentially cis- fac ML2 isomers. Due to the inherent C2 symmetry of cis-fac or mer ML2 isomers, they are more interesting for potential usage in enantioselective catalysis. By preparation of the mixed imda-bpa tridendate ligand we aimed to increase the probability of metal complexation towards the C2 symmetric structures. Herein we present the preparation and NMR characterization of the mixed iPr-imda-bpa ligand L and its C2 symmetric mer-[ZnL2]2+ complex. 1H and 13C NMR spectra of the ligand and complex in acetonitrile will be compared with theoretical DFT calculations based on a recently proposed scheme, [3] which consists of the exploration of conformer/ rotamer space by the CREST algorithm [4] and calculations of the free energies and Boltzmann populations by the ENSO utility. [3] Calculation of NMR parameters is performed by the ORCA program. [5] Additionally, we present a solid-state structure of the mer [ZnL2]2+ complex obtained by single-crystal X-ray diffraction. Single crystals are prepared by complexation of the ligand L with Zn(BF4)2·× H2O. The crystal structure includes the SiF6 2– anions as a result of the decomposition of BF4 – anions and reaction of the formed F– anions with the glass vessel. [1] Obtained crystals of 2[ZnL2][SiF6][BF4]2 × 8.5H2O solvate crystallize in the highly symmetric cubic space group Pn3n (Nr. 222, a = 37.10182(10) Å) with 48 mer [ZnL2]2+ cations in the unit cell.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
IP-2014-09-1461 - Minimalni umjetni enzimi: Proširenje primjene posredne indukcije na nove supstrate i nove asimetrične reakcije (MArtEn) (Kirin, Srećko, HRZZ - 2014-09) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb


Citiraj ovu publikaciju:

Perić, Berislav; Pantalon Juaraj, Natalija; Štefanić, Zoran; Kirin, Srećko
Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION: X-RAY AND NMR STUDY // BOOK OF ABSTRACTS / Hrvoj, Vančik ; Jerzy, Cioslowski ; Danijel, Namjesnik (ur.).
Zagreb: Hrvatsko Kemijsko Društvo, 2021. str. 36-36 (predavanje, domaća recenzija, sažetak, znanstveni)
Perić, B., Pantalon Juaraj, N., Štefanić, Z. & Kirin, S. (2021) Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION: X-RAY AND NMR STUDY. U: Hrvoj, V., Jerzy, C. & Danijel, N. (ur.)BOOK OF ABSTRACTS.
@article{article, year = {2021}, pages = {36-36}, keywords = {crystal structure, zinc complex, X-ray diffraction, NMR}, isbn = {978-953-8334-02-3}, title = {Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION: X-RAY AND NMR STUDY}, keyword = {crystal structure, zinc complex, X-ray diffraction, NMR}, publisher = {Hrvatsko Kemijsko Dru\v{s}tvo}, publisherplace = {Dubrovnik, Hrvatska} }
@article{article, year = {2021}, pages = {36-36}, keywords = {crystal structure, zinc complex, X-ray diffraction, NMR}, isbn = {978-953-8334-02-3}, title = {Mer-COORDINATION OF A MIXED IMINOACETAMIDE/(2- PICOYL)AMINE LIGAND TO THE Zn2+ CATION:X-RAY AND NMR STUDY}, keyword = {crystal structure, zinc complex, X-ray diffraction, NMR}, publisher = {Hrvatsko Kemijsko Dru\v{s}tvo}, publisherplace = {Dubrovnik, Hrvatska} }




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