Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide
A newly prepared Cu(II) complex salt, Cu(L<sup>1</sup>)(H<sub>2</sub>O)<sub>2</sub>Br<sub>2</sub>, where L<sup>1</sup> is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.0<sup>7,12</sup>) docosane, is characterized by elemental...
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MDPI AG
2019-06-01
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| Online Access: | https://www.mdpi.com/2073-4352/9/7/336 |
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| author | Sunghwan Jeon Ján Moncol Milan Mazúr Marián Valko Jong-Ha Choi |
| author_facet | Sunghwan Jeon Ján Moncol Milan Mazúr Marián Valko Jong-Ha Choi |
| author_sort | Sunghwan Jeon |
| collection | DOAJ |
| description | A newly prepared Cu(II) complex salt, Cu(L<sup>1</sup>)(H<sub>2</sub>O)<sub>2</sub>Br<sub>2</sub>, where L<sup>1</sup> is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.0<sup>7,12</sup>) docosane, is characterized by elemental and crystallographic analyses. The Cu(II) center is coordinated by four nitrogen atoms of macrocyclic ligand and the axial position by two water molecules. The macrocyclic ligand adopts an optimally stable trans-III conformation with normal Cu−N bond lengths of 2.018 (3) and 2.049 (3) Å and long axial Cu1−O1W length of 2.632 (3) Å due to the Jahn−Teller effect. The complex is stabilized by hydrogen bonds formed between the O atoms of water molecules and bromide anions. The bromide anion is connected to the neighboring complex cations and water molecules through N−H···Br and O−H···Br hydrogen bonds, respectively. The <i>g</i>-factors obtained from the electron spin resonance spectrum show the typical trend of <i>g</i><sub>∥</sub> > <i>g</i><sub>⊥</sub> > 2.0023, which is in a good accordance to the <i>d<sub>x</sub></i><sup>2</sup>-<i><sub>y</sub></i><sup>2</sup> ground state. It reveals a coordination sphere of tetragonal symmetry for the Cu(II) ion. The infrared and electronic absorption spectral properties of the complex are also discussed. Hirshfeld surface analysis represents that the H···H, H···Br/Br···H and H···O/O···H contacts are the major molecular interactions in the prepared complex. |
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| last_indexed | 2024-04-12T19:27:03Z |
| publishDate | 2019-06-01 |
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| series | Crystals |
| spelling | doaj.art-1e79c8e37cf1476882b52f5785ec0f202022-12-22T03:19:26ZengMDPI AGCrystals2073-43522019-06-019733610.3390/cryst9070336cryst9070336Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) DibromideSunghwan Jeon0Ján Moncol1Milan Mazúr2Marián Valko3Jong-Ha Choi4Department of Chemistry, Andong National University, Andong 36729, KoreaDepartment of Inorganic Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, 81237 Bratislava, SlovakiaDepartment of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, 81237 Bratislava, SlovakiaDepartment of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, 81237 Bratislava, SlovakiaDepartment of Chemistry, Andong National University, Andong 36729, KoreaA newly prepared Cu(II) complex salt, Cu(L<sup>1</sup>)(H<sub>2</sub>O)<sub>2</sub>Br<sub>2</sub>, where L<sup>1</sup> is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.0<sup>7,12</sup>) docosane, is characterized by elemental and crystallographic analyses. The Cu(II) center is coordinated by four nitrogen atoms of macrocyclic ligand and the axial position by two water molecules. The macrocyclic ligand adopts an optimally stable trans-III conformation with normal Cu−N bond lengths of 2.018 (3) and 2.049 (3) Å and long axial Cu1−O1W length of 2.632 (3) Å due to the Jahn−Teller effect. The complex is stabilized by hydrogen bonds formed between the O atoms of water molecules and bromide anions. The bromide anion is connected to the neighboring complex cations and water molecules through N−H···Br and O−H···Br hydrogen bonds, respectively. The <i>g</i>-factors obtained from the electron spin resonance spectrum show the typical trend of <i>g</i><sub>∥</sub> > <i>g</i><sub>⊥</sub> > 2.0023, which is in a good accordance to the <i>d<sub>x</sub></i><sup>2</sup>-<i><sub>y</sub></i><sup>2</sup> ground state. It reveals a coordination sphere of tetragonal symmetry for the Cu(II) ion. The infrared and electronic absorption spectral properties of the complex are also discussed. Hirshfeld surface analysis represents that the H···H, H···Br/Br···H and H···O/O···H contacts are the major molecular interactions in the prepared complex.https://www.mdpi.com/2073-4352/9/7/336structural characterizationspectroscopic propertiescopper(II)macrocycle<i>trans</i>-III conformationelectron spin resonance spectroscopyHirshfeld surface analysis |
| spellingShingle | Sunghwan Jeon Ján Moncol Milan Mazúr Marián Valko Jong-Ha Choi Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide Crystals structural characterization spectroscopic properties copper(II) macrocycle <i>trans</i>-III conformation electron spin resonance spectroscopy Hirshfeld surface analysis |
| title | Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide |
| title_full | Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide |
| title_fullStr | Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide |
| title_full_unstemmed | Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide |
| title_short | Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.0<sup>7,12</sup>)docosane]copper(II) Dibromide |
| title_sort | synthesis crystal structure spectroscopic properties and hirshfeld surface analysis of diaqua 3 14 dimethyl 2 6 13 17 tetraazatricyclo 16 4 0 0 sup 7 12 sup docosane copper ii dibromide |
| topic | structural characterization spectroscopic properties copper(II) macrocycle <i>trans</i>-III conformation electron spin resonance spectroscopy Hirshfeld surface analysis |
| url | https://www.mdpi.com/2073-4352/9/7/336 |
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