Unexpected favourable noncovalent interaction between chlorine oxyanions (ClO−; x = 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD(T)
Sara M. Elgengehi, Sabry El‐Taher, Mahmoud A. A. Ibrahim, Khaled E. El‐Kelany
Topics & Concepts
ChemistryChlorineComputational chemistryPolarizabilityNon-covalent interactionsHydrogen bondPerchlorateDispersion (optics)Interaction energyBenzeneWave functionPhysical chemistryIonMoleculeAtomic physicsOrganic chemistryQuantum mechanicsPhysicsCrystallography and molecular interactionsSolid-state spectroscopy and crystallographyNonlinear Optical Materials Research