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

The supramolecular structures of the three metal (II) azido complexes [Fe(4bzpy)4(N3)2]; 1, [Ni(4bzpy)4(N3)2]; 2 and [Zn(4bz...

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Autores principales:	Morsy A. M. Abu-Youssef, Vratislav Langer, Assem Barakat, Matti Haukka, Saied M. Soliman
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	supramolecular structures 4-benoylpyridine azido AIM self-assembly centrosymmetry Mathematics QA1-939
Acceso en línea:	https://doaj.org/article/53dd56839a8141ea9b10c69b6d408bfc
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spelling	oai:doaj.org-article:53dd56839a8141ea9b10c69b6d408bfc2021-11-25T19:06:09ZMolecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine10.3390/sym131120262073-8994https://doaj.org/article/53dd56839a8141ea9b10c69b6d408bfc2021-10-01T00:00:00Zhttps://www.mdpi.com/2073-8994/13/11/2026https://doaj.org/toc/2073-8994The supramolecular structures of the three metal (II) azido complexes [Fe(4bzpy)<sub>4</sub>(N<sub>3</sub>)<sub>2</sub>]; <b>1</b>, [Ni(4bzpy)<sub>4</sub>(N<sub>3</sub>)<sub>2</sub>]; <b>2</b> and [Zn(4bzpy)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]<sub>n</sub>; <b>3</b> with 4-benzoylpyridine (<b>4bzpy</b>) were presented. All complexes contain hexa-coordinated divalent metal ions with a slightly distorted octahedral <b><i>MN<sub>6</sub></i></b> coordination sphere. Complexes <b>1</b> and <b>2</b> are monomeric with terminal azido groups while <b>3</b> is one-dimensional coordination polymer containing azido groups with <i>μ(1,1)</i> and <i>μ(1,3)</i> 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 <b>1–3</b>, respectively. The degree of asymmetry is the highest in the case of the terminal azide in complexes <b>1</b> and <b>2</b> while was found the lowest in the <i>μ(1,1)</i> and <i>μ(1,3)</i> azide bonding modes in the Zn(II) complex <b>3</b>. These facts were further explained in terms of atoms in molecules (AIM) topological parameters.Morsy A. M. Abu-YoussefVratislav LangerAssem BarakatMatti HaukkaSaied M. SolimanMDPI AGarticlesupramolecular structures4-benoylpyridineazidoAIMself-assemblycentrosymmetryMathematicsQA1-939ENSymmetry, Vol 13, Iss 2026, p 2026 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	supramolecular structures 4-benoylpyridine azido AIM self-assembly centrosymmetry Mathematics QA1-939
spellingShingle	supramolecular structures 4-benoylpyridine azido AIM self-assembly centrosymmetry Mathematics QA1-939 Morsy A. M. Abu-Youssef Vratislav Langer Assem Barakat Matti Haukka Saied M. Soliman 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
description	The supramolecular structures of the three metal (II) azido complexes [Fe(4bzpy)<sub>4</sub>(N<sub>3</sub>)<sub>2</sub>]; <b>1</b>, [Ni(4bzpy)<sub>4</sub>(N<sub>3</sub>)<sub>2</sub>]; <b>2</b> and [Zn(4bzpy)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]<sub>n</sub>; <b>3</b> with 4-benzoylpyridine (<b>4bzpy</b>) were presented. All complexes contain hexa-coordinated divalent metal ions with a slightly distorted octahedral <b><i>MN<sub>6</sub></i></b> coordination sphere. Complexes <b>1</b> and <b>2</b> are monomeric with terminal azido groups while <b>3</b> is one-dimensional coordination polymer containing azido groups with <i>μ(1,1)</i> and <i>μ(1,3)</i> 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 <b>1–3</b>, respectively. The degree of asymmetry is the highest in the case of the terminal azide in complexes <b>1</b> and <b>2</b> while was found the lowest in the <i>μ(1,1)</i> and <i>μ(1,3)</i> azide bonding modes in the Zn(II) complex <b>3</b>. These facts were further explained in terms of atoms in molecules (AIM) topological parameters.
format	article
author	Morsy A. M. Abu-Youssef Vratislav Langer Assem Barakat Matti Haukka Saied M. Soliman
author_facet	Morsy A. M. Abu-Youssef Vratislav Langer Assem Barakat Matti Haukka Saied M. Soliman
author_sort	Morsy A. M. Abu-Youssef
title	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
title_short	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
title_full	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
title_fullStr	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
title_full_unstemmed	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
title_sort	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
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/53dd56839a8141ea9b10c69b6d408bfc
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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

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