News
08.01.2021
Publication of the paper "Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations"
Rafel Prohens, responsible of the Polymorphism and Calorimetry Technology of the CCiTUB, along with Rafael Barbas, of the same technology, have published the paper "Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations"
in Crystals journal in collaboration with
ALBA Synchrotron Light Source and the
University of the Balearic Islands.
Note that these articles are the result of an agreement between CCiTUB and the company CIRCE (Center for Intelligent Research in Crystal Engineering S.L).
The summary of the article is:
"Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer. The crystal structure has been solved by means of direct space methods used in combination with density functional theory (DFT) calculations. In the structure, the Sildenafil and resorcinol molecules form cooperative hydrogen bond (HB) and π-stacking interactions that have been analyzed using DFT calculations, the molecular electrostatic potential (MEP) surface, and noncovalent interaction plot (NCI plot). The formation of O–H⋯N H-bonds between resorcinol and Sildenafil increases the dipole moment and enhances the antiparallel π-stacking interaction"
Access to the article here [+]
