An account of noncovalent interactions in homoleptic palladium(II) and platinum(II) complexes within the DFT framework: A correlation between geometries, energy components of symmetry-adapted perturbation theory and NCI descriptors
J. Chakraborty
Abstract
H NMR spectra, charge transfer, QTAIM, NCI-RGD, IGM, ETS-NOCV and ELF studies confirmed the presence of intermolecular hydrogen bonds (HBs) and weak van der Waals interactions. Energies of the hydrogen bonds and associated orbital interaction energies were computed by QTAIM and ETS-NOCV methods, respectively.
Topics & Concepts
ChemistryDensity functional theoryNon-covalent interactionsPalladiumDimerHomolepticComputational chemistryHydrogen bondvan der Waals forceIntermolecular forcePlatinumPerturbation theory (quantum mechanics)CrystallographyMoleculeMetalQuantum mechanicsPhysicsCatalysisOrganic chemistryCrystallography and molecular interactionsMetal complexes synthesis and propertiesMagnetism in coordination complexes