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.

ABSTRACT: The present work addresses the underlying nature of weak noncovalent interactions (NCIs) in the self-assembled dimers of two square planar palladium(II) and platinum(II) complexes trans-[Pd(Hida)₂] (1) and trans-[Pt(Hida)₂] (2) (Hida = monoprotonated iminodiacetate) within the framework of density functional theory (DFT) in gas phase. Initial geometries of the dimers in different spatial orientations were extracted from the X-ray crystal structures, reported earlier, and optimized with three dispersion-corrected functionals that are frequently used to explore NCIs. The BP86-D3, M062X-D3 and ωB97X-D3 functionals have been used to test their performances over the present systems. The SARC-ZORA-TZVP and ZORA-def2-TZVP basis sets were ap

SUBMITTER: Chakraborty J 

PROVIDER: S-EPMC9647471 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature