difluorobenzylidene)amino)-2,4-dihydro-5-methyl-3H-1,2,4-triazole-3-thione Schiff base ligand was
described. XRD-single crystal analysis reflected the molecule occurs in an exo-thione tautomeric form in
solid state. Therefore, gaseous-phase prototropic thione thiol tautomerism occurrence probability via
single-proton intramigration and push/pull protons self-assemble double proton transfer exchange was
DFT-computed. The newly designed thione-tautomer was well-characterized by MS, FT-IR, CHN-EA, 19F,
1H, 13C NMR, and XRD analysis. High degree of matching was recorded by comparing the experiment XRD
exo-thione-tautomer structure parameters by their relatives DFT-optimized parameters. Moreover, the
computed MEP and HSA surface interactions were compared to H-bonds and p-p stack interactions
obtained by XRD-packing analyses. Docking studies reflected the compound as DNA strong hydrophobic
pocket binder.

العنوان

Journal of Molecular Structure

الناشر

elsiver

بلد الناشر

فلسطين

Indexing

Thomson Reuters

معامل التأثير

2,2

نوع المنشور

Both (Printed and Online)

المجلد

1180

السنة

2019

الصفحات

10