A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Synthesis, X-ray structure, Hirshfeld analysis, and DFT studies of a new Pd(II) complex with an anionic s-triazine NNO donor ligand (2020)

Soliman, S. M., Lasri, J., Haukka, M., Elmarghany, A., Al-Majid, A. M., El-Faham, A., & Barakat, A. (2020). Synthesis, X-ray structure, Hirshfeld analysis, and DFT studies of a new Pd(II) complex with an anionic s-triazine NNO donor ligand. Journal of Molecular Structure, 1217, Article 128463. https://doi.org/10.1016/j.molstruc.2020.128463

JYU-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Soliman, Saied M.; Lasri, Jamal; Haukka, Matti; Elmarghany, Adel; Al-Majid, Abdullah Mohammed; El-Faham, Ayman; Barakat, Assem

Lehti tai sarja: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Julkaisuvuosi: 2020

Volyymi: 1217

Artikkelinumero: 128463

Kustantaja: Elsevier

Julkaisumaa: Alankomaat

Julkaisun kieli: englanti

DOI: https://doi.org/10.1016/j.molstruc.2020.128463

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus: 

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/69181

Tiivistelmä

A new Pd(II) complex, [Pd(Triaz)Cl], with the hydrazono-s-triazine ligand, 2,4-di-tert-butyl-6-((2-(4-morpholino-6-(phenylamino)-1,3,5-triazin-2-yl)hydrazono)methyl)phenol, was synthesized by the reaction of PdCl2 with the organic ligand (1:1) in acetone under isothermal conditions. The molecular structure of the [Pd(Triaz)Cl] complex was determined using FTIR and 1H NMR spectroscopic techniques, and single-crystal X-ray diffraction. Moreover, using Hirshfeld surface analysis, the percentages of the intermolecular interactions were determined. The obtained values were 60.6%, 11.6%, 8.1%, 3.6%, and 5.0% for the H⋯H, C⋯H, O⋯H, N⋯H, and Cl⋯H interactions, respectively. Among them, the O⋯H, C⋯H and C⋯N interactions are considered extremely important. Natural bond orbital calculations have been used to calculate the amount of electron transfer from the ligand to the metal ion and to evaluate the Pd–N, Pd–O, and Pd–Cl coordination bonding interactions.

YSO-asiasanat: molekyylit

Vapaat asiasanat: s-triazine; hydrazone; Pd(II) complex; Hirshfeld surface analysis; NBO

Liittyvät organisaatiot

OKM-raportointi: Kyllä

Raportointivuosi: 2020

JUFO-taso: 1