In the course of screening for novel crystalline forms of antiviral drug nevirapine, co-crystallization of the latter with molecular iodine was attempted. This resulted in the formation of a hydrate salt form composed of the protonated nevirapinium cation and pentaiodide anion. In the X-ray structure of NVPH+I5 -·H2O, halogen and hydrogen bonding interactions were identified and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the B3LYP/DZP-DKH and M06/DZP-DKH levels of theory. Estimated energies of these contacts are 1.3-9.4 kcal/mol.
|Journal||Zeitschrift fur Kristallographie - Crystalline Materials|
|Early online date||27 Sep 2018|
|Publication status||Published - Feb 2019|
Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Inorganic Chemistry