Bibliographic Details
| 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] |
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| Database: |
Engineering Source |
