π-Stacking interactions in new arylsulphonylamine-substituted derivatives of imidazo[2,1-b]thiazol

ABSTRACT The peculiarities of a spatial structure of new representatives of arylsulfonylamino-substituted derivatives of imidazo[2,1-b][1,3]thiazoles were studied by X-ray diffraction analysis. All presented molecules are "closed" systems due to efficient intramolecular π-stacking and compact arrangement of fragments. The features of weak intramolecular stacking interactions were revealed based on X-ray structural investigation and QTAIM analysis. A theoretical study of the stereo electronic structure based on the electron density distribution in the XRD experiment was carried out. The energies of π-stacking interaction were estimated by theoretical methods based on the value of the potential energy density at the bond critical point (3, -1) type.

• Publication year

  2022

• Venue

  Journal of Molecular Structure

• Publication date

  2022-01-01

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1016/j.molstruc.2021.131423
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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