A1 Journal article (refereed)
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, Saied M.; Haukka, Matti; Al-Rasheed, Hessa H.; El-Faham, Ayman (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, 128584. DOI: 10.1016/j.molstruc.2020.128584


JYU authors or editors


Publication details

All authors or editors: Soliman, Saied M.; Haukka, Matti; Al-Rasheed, Hessa H.; El-Faham, Ayman

Journal or series: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Publication year: 2020

Volume: 1219

Article number: 128584

Publisher: Elsevier

Publication country: Netherlands

Publication language: English

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

Open Access: Publication channel is not openly available


Abstract

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.


Keywords: coordination complexes; supramolecular chemistry

Free keywords: pyrazolyl-s-triazine; Co(II); Cu(II); NBO; spin density; Hirshfeld


Contributing organizations


Ministry reporting: Yes

Reporting Year: 2020


Last updated on 2020-30-07 at 07:54