A1 Journal article (refereed)
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, Saied M.; Lasri, Jamal; Haukka, Matti; Elmarghany, Adel; Al-Majid, Abdullah Mohammed; El-Faham, Ayman; Barakat, Assem (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, 128463. DOI: 10.1016/j.molstruc.2020.128463

JYU authors or editors

Publication details

All authors or editors: Soliman, Saied M.; Lasri, Jamal; Haukka, Matti; Elmarghany, Adel; Al-Majid, Abdullah Mohammed; El-Faham, Ayman; Barakat, Assem

Journal or series: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Publication year: 2020

Volume: 1217

Article number: 128463

Publisher: Elsevier

Publication country: Netherlands

Publication language: English

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

Open Access: Publication channel is not openly available

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/69181

Abstract

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.

Keywords: molecules

Free keywords: s-triazine; hydrazone; Pd(II) complex; Hirshfeld surface analysis; NBO

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2020