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Synthesis, Crystal Structure, and π–π-Stacking Interactions in a Complex of Zinc(II) Chloride with Methylene Blue.

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Title: Synthesis, Crystal Structure, and π–π-Stacking Interactions in a Complex of Zinc(II) Chloride with Methylene Blue.
Authors: Sabirov, V. K.1 (AUTHOR) v_sabirov@mail.ru, Kadirova, M. X.2 (AUTHOR) Kadirovam1970@gmail.com
Source: Journal of Structural Chemistry. May2026, Vol. 67 Issue 5, p1174-1185. 12p.
Subjects: Crystal structure, Stacking interactions, Hartree-Fock approximation, Zinc compounds, Methylene blue, Density functional theory, Intermolecular interactions, X-ray crystallography
Abstract: The crystal structure of the (MB)2[ZnCl4]·H2O complex (MB is the methylene blue cation) is studied by single crystal XRD. The asymmetric unit of the crystal structure consists of one tetrahedral [ZnCl4]2– anion, two crystallographically independent methylene blue (MB)+ cations, and one molecule of crystallization water. A pair of (MB)+ cations related by an inversion center forms a dimer stabilized by π–π-stacking interactions with molecules orientated in the antiparallel mode. Intermolecular π–π-stacking interactions of (MB)+ cations are analyzed using the Hirshfeld surfaces method. The energies of these interactions are calculated using density functional theory (B3LYP/6-31G) and Hartree–Fock (HF/6-21G) methods. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Synthesis, Crystal Structure, and π–π-Stacking Interactions in a Complex of Zinc(II) Chloride with Methylene Blue.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Structural+Chemistry%22">Journal of Structural Chemistry</searchLink>. May2026, Vol. 67 Issue 5, p1174-1185. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Stacking+interactions%22">Stacking interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Hartree-Fock+approximation%22">Hartree-Fock approximation</searchLink><br /><searchLink fieldCode="DE" term="%22Zinc+compounds%22">Zinc compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Methylene+blue%22">Methylene blue</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+interactions%22">Intermolecular interactions</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+crystallography%22">X-ray crystallography</searchLink>
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  Data: The crystal structure of the (MB)2[ZnCl4]·H2O complex (MB is the methylene blue cation) is studied by single crystal XRD. The asymmetric unit of the crystal structure consists of one tetrahedral [ZnCl4]2– anion, two crystallographically independent methylene blue (MB)+ cations, and one molecule of crystallization water. A pair of (MB)+ cations related by an inversion center forms a dimer stabilized by π–π-stacking interactions with molecules orientated in the antiparallel mode. Intermolecular π–π-stacking interactions of (MB)+ cations are analyzed using the Hirshfeld surfaces method. The energies of these interactions are calculated using density functional theory (B3LYP/6-31G) and Hartree–Fock (HF/6-21G) methods. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1134/S0022476626050197
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      – Code: eng
        Text: English
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        PageCount: 12
        StartPage: 1174
    Subjects:
      – SubjectFull: Crystal structure
        Type: general
      – SubjectFull: Stacking interactions
        Type: general
      – SubjectFull: Hartree-Fock approximation
        Type: general
      – SubjectFull: Zinc compounds
        Type: general
      – SubjectFull: Methylene blue
        Type: general
      – SubjectFull: Density functional theory
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      – SubjectFull: Intermolecular interactions
        Type: general
      – SubjectFull: X-ray crystallography
        Type: general
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      – TitleFull: Synthesis, Crystal Structure, and π–π-Stacking Interactions in a Complex of Zinc(II) Chloride with Methylene Blue.
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              M: 05
              Text: May2026
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              Y: 2026
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