Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide

Autor: Deeb Taher, Khaled Al Khalyfeh, Marcus Korb, Heinrich Lang, Hazem Amarne, Wissam Helal
Rok vydání: 2021
Předmět:
Zdroj: Journal of Chemical Crystallography. 52:113-121
ISSN: 1572-8854
1074-1542
DOI: 10.1007/s10870-021-00896-z
Popis: The spectroscopic characterization (1H, 13C{1H} NMR, UV–Vis) and single-crystal X-ray diffraction (scXRD) analysis accomplished by inspection of the Hirshfeld surface of bis(3-thienoyl) disulfide (1) is described. The title compound 1 crystallizes in the monoclinic space group P21/n. The unit cell parameters are a = 7.9959(3) A, b = 6.4348(3) A, c = 22.4924(9) A, β = 100.108(4)°, V = 1139.32(8) A3, Z = 4, Rgt(F) = 0.0278, wRref(F2) = 0.0667. The packing of 1 is dominated by S⋯O and S⋯S interactions, giving a 2D layer structure parallel to (101). The X‐ray crystal structure analysis revealed the packing of 1 is dominated by S⋯O and S⋯S interactions, giving a 2D layer structure parallel to (101). The intermolecular interactions in 1 were analyzed using the Hirshfeld surface method including 2D fingerprint plots and enrichment ratios (E), which shows that the most favored intermolecular contacts are the O⋯H and C⋯S indicated by E values above 1.30. The interaction energies between molecular pairs revealed the importance of the weak O⋯H and C⋯S interactions in stabilizing the molecular structure of 1. Single crystal X-ray structure analysis, DFT calculations and Hirshfeld surface analysis to identify intermolecular interactions within the solid state structure of bis(3-thienoyl) disulfide (1).
Databáze: OpenAIRE
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