Back to Search
Start Over
π-π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2021 Sep 18; Vol. 26 (18). Date of Electronic Publication: 2021 Sep 18. - Publication Year :
- 2021
-
Abstract
- A series of N -pyridyl ureas bearing 1,2,4- ( 1a , 2a , and 3a ) and 1,3,4-oxadiazole moiety ( 1b , 2b , 3b ) was prepared and characterized by HRMS, <superscript>1</superscript> H and <superscript>13</superscript> C NMR spectroscopy, as well as X-ray diffraction. The inspection of the crystal structures of ( 1 - 3 ) a , b and the Hirshfeld surface analysis made possible the recognition of the (oxadiazole)···(pyridine) and (oxadiazole)···(oxadiazole) interactions. The presence of these interactions was confirmed theoretically by DFT calculations, including NCI analysis for experimentally determined crystal structures as well as QTAIM analysis for optimized equilibrium structures. The preformed database survey allowed the verification of additional examples of relevant (oxadiazole)···π interactions both in Cambridge Structural Database and in Protein Data Bank, including the cocrystal of commercial anti-HIV drug Raltegravir.
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 26
- Issue :
- 18
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 34577142
- Full Text :
- https://doi.org/10.3390/molecules26185672