Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions
Muhammad Naeem Ahmed, Murtaza Madni, Shaista Anjum, Saiqa Andleeb, Shahid Hameed, Abdul Majeed Khan, Muhammad Ashfaq, Muhammad Nawaz Tahir, Diego M. Gil, Antonio Frontera
Abstract
The structure-directing role of a variety of noncovalent interactions in the solid state of pyrazolyl-thiazole derivatives has been analyzed energetically using DFT calculations and by means of Hirshfeld surface analysis.
Topics & Concepts
ThiazoleStackingCrystal structureNon-covalent interactionsCrystallographyChemistrySolid-stateCrystal (programming language)Computational chemistryMaterials scienceStereochemistryMoleculeOrganic chemistryPhysical chemistryHydrogen bondComputer scienceProgramming languageCrystallography and molecular interactionsCrystal structures of chemical compoundsNonlinear Optical Materials Research