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)<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(4bz...
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MDPI AG
2021-10-01
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| Series: | Symmetry |
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| Online Access: | https://www.mdpi.com/2073-8994/13/11/2026 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T05:01:06Z |
| format | Article |
| id | doaj.art-53dd56839a8141ea9b10c69b6d408bfc |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-10T05:01:06Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-53dd56839a8141ea9b10c69b6d408bfc2023-11-23T01:43:38ZengMDPI AGSymmetry2073-89942021-10-011311202610.3390/sym13112026Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-BenzoylpyridineMorsy A. M. Abu-Youssef0Vratislav Langer1Assem Barakat2Matti Haukka3Saied M. Soliman4Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, EgyptDepartment of Chemical and Biological Engineering, Chalmers University of Technology, SE-41296 Gothenburg, SwedenDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, FinlandDepartment of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, EgyptThe 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.https://www.mdpi.com/2073-8994/13/11/2026supramolecular structures4-benoylpyridineazidoAIMself-assemblycentrosymmetry |
| spellingShingle | 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 Symmetry supramolecular structures 4-benoylpyridine azido AIM self-assembly centrosymmetry |
| 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_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_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_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 |
| topic | supramolecular structures 4-benoylpyridine azido AIM self-assembly centrosymmetry |
| url | https://www.mdpi.com/2073-8994/13/11/2026 |
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