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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.

Author

Scivision Publishers

Language

EN