Crystallographic, DFT, Lattice Energy and Hirshfeld Surface Analysis of Some CSD-Based 6-Chloropurines

Abstract

A comparative crystallographic and detailed computational analysis of four known 6-chloropurine X-ray structures, accessed from the CSD repository, has been reported in this paper. The quantum chemical analysis of each structure, including the optimized geometry, lattice energy, Hirshfeld surface, HOMO-LUMO energies, has been made to account for the properties of this class of biologically important organic materials. The lattice energy contribution in terms of intermolecular interactions, responsible for the packing stability, has been estimated by PIXEL procedure. Three-dimensional Hirshfeld surfaces and the corresponding 2D-fingerprint plots include the analysis of short intermolecular contacts. The π…π interactions and stacking features of molecules in the packing, have been analyzed using shape index and curvedness plots.