A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine ligand (2020)

Soliman, S. M., Haukka, M., Al-Rasheed, H. H., & El-Faham, A. (2020). Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine ligand. Journal of Molecular Structure, 1219, Article 128584. https://doi.org/10.1016/j.molstruc.2020.128584

JYU-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Soliman, Saied M.; Haukka, Matti; Al-Rasheed, Hessa H.; El-Faham, Ayman

Lehti tai sarja: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Julkaisuvuosi: 2020

Volyymi: 1219

Artikkelinumero: 128584

Kustantaja: Elsevier

Julkaisumaa: Alankomaat

Julkaisun kieli: englanti

DOI: https://doi.org/10.1016/j.molstruc.2020.128584

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus: 

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/71278

Tiivistelmä

The molecular and supramolecular structures of [Cu(PTM)Cl2]*0.75MeOH (1), [Co(PTM)Cl2]; (2A) and [Co(PTM)Cl2(EtOH)]; (2B) complexes, where PTM is 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine, were presented. In complexes 1 and 2A, the Cu(II) and Co(II) are tetra-coordinated with a distorted tetrahedral coordination environment. In case of complex 2B, an additional ethanol molecule is found coordinated with Co(II) leading to a highly distorted penta-coordinated Co(II) complex. In all cases, the PTM ligand is acting as a bidentate NN-chelate. Hirshfeld surface analysis indicated the importance of H⋯H (49.0–55.1%), Cl⋯H (18.8–20.5%) and O⋯H (8.3–9.9%) contacts in the molecular packing. The electron transferences from the ligand units to the central metal atom as well as the spin density distribution were discussed based on DFT calculations. The presence of coordinated ethanol molecule in 2B weakened the Co-N and Co-Cl interactions compared to 2A. Using atoms in molecules topology analysis, the coordinate bonds between metal (Co or Cu) and donor atoms (N, O, Cl) belong to closed shell interactions with weak covalent characters.

YSO-asiasanat: kompleksiyhdisteet; supramolekulaarinen kemia

Vapaat asiasanat: pyrazolyl-s-triazine; Co(II); Cu(II); NBO; spin density; Hirshfeld

Liittyvät organisaatiot

OKM-raportointi: Kyllä

Raportointivuosi: 2020

JUFO-taso: 1