A1 Journal article (refereed)
Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine (2021)

Abu-Youssef, M. A. M., Langer, V., Barakat, A., Haukka, M., & Soliman, S. M. (2021). Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine. Symmetry, 13(11), Article 2026. https://doi.org/10.3390/sym13112026

JYU authors or editors

Publication details

All authors or editors: Abu-Youssef, Morsy A. M.; Langer, Vratislav; Barakat, Assem; Haukka, Matti; Soliman, Saied M.

Journal or series: Symmetry

eISSN: 2073-8994

Publication year: 2021

Publication date: 26/10/2021

Volume: 13

Issue number: 11

Article number: 2026

Publisher: MDPI AG

Publication country: Switzerland

Publication language: English

DOI: https://doi.org/10.3390/sym13112026

Publication open access: Openly available

Publication channel open access: Open Access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/78478

Abstract

The supramolecular structures of the three metal (II) azido complexes [Fe(4bzpy)4(N3)2]; 1, [Ni(4bzpy)4(N3)2]; 2 and [Zn(4bzpy)2(N3)2]n; 3 with 4-benzoylpyridine (4bzpy) were presented. All complexes contain hexa-coordinated divalent metal ions with a slightly distorted octahedral MN6 coordination sphere. Complexes 1 and 2 are monomeric with terminal azido groups while 3 is one-dimensional coordination polymer containing azido groups with μ(1,1) and μ(1,3) bridging modes of bonding. Hirshfeld analysis was used to quantitatively determine the different contacts affecting the molecular packing in the studied complexes. The most common interactions are the polar O…H and N…H interactions and the hydrophobic C…H contacts. The charges at the M(II) sites are calculated to be 1.004, 0.847, and 1.147 e for complexes 1–3, respectively. The degree of asymmetry is the highest in the case of the terminal azide in complexes 1 and 2 while was found the lowest in the μ(1,1) and μ(1,3) azide bonding modes in the Zn(II) complex 3. These facts were further explained in terms of atoms in molecules (AIM) topological parameters.

Keywords: supramolecular chemistry; coordination complexes

Free keywords:  supramolecular structures; 4-benoylpyridine; azido; AIM; self-assembly; centrosymmetry

Contributing organizations

Ministry reporting: Yes

VIRTA submission year: 2021

JUFO rating: 1