Abstract:
:The quinolinol derivatives clioquinol (5-chloro-7-iodo-8-quinolinol, Quinoform) and cloxiquine (5-chloro-8-quinolinol) were studied experimentally in the solid state via ³⁵Cl NQR, ¹H-¹⁷O and ¹H-¹⁴N NQDR spectroscopies, and theoretically by density functional theory (DFT). The supramolecular synthon pattern of O-H···N hydrogen bonds linking dimers and π-π stacking interactions were described within the QTAIM (quantum theory of atoms in molecules) /DFT (density functional theory) formalism. Both proton donor and acceptor sites in O-H···N bonds were characterized using ¹H-¹⁷O and ¹H-¹⁴N NQDR spectroscopies and QTAIM. The possibility of the existence of O-H···H-O dihydrogen bonds was excluded. The weak intermolecular interactions in the crystals of clioquinol and cloxiquine were detected and examined. The results obtained in this work suggest that considerable differences in the NQR parameters for the planar and twisted supramolecular synthons permit differentiation between specific polymorphic forms, and indicate that the more planar supramolecular synthons are accompanied by a greater number of weaker hydrogen bonds linking them and stronger π···π stacking interactions.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Latosińska JN,Latosińska M,Tomczak MA,Seliger J,Zagar Vdoi
10.1007/s00894-010-0876-4subject
Has Abstractpub_date
2011-07-01 00:00:00pages
1781-800issue
7eissn
1610-2940issn
0948-5023journal_volume
17pub_type
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