Quantitative insights into the crystal structure of a mixed-ligand Co(III) complex: Experimental and theoretical studies

Tripathi, Suparna; Hossain, Anowar; Seth, Saikat Kumar; Mukhopadhyay, Subrata

doi:10.1016/j.molstruc.2020.128207

Cited by 19 publications

(1 citation statement)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The blue and red surfaces represent ρ − cut (attractive) and ρ + cut (repulsive) interactions, [72] respectively. However, the green and yellow colors represent weak attractive, and repulsive interactions [73] …”

Section: Experimental Sectionsmentioning

confidence: 99%

Exploring Solid‐State Supramolecular Architectures of Penta(carboxymethyl)diethylenetriamine: Experimental Observation and Theoretical Studies

et al. 2022

Self Cite

View full text Add to dashboard Cite

Crystals of penta(carboxymethyl)diethylenetriamine have been structurally characterized through single-crystal X-ray diffraction analysis. X-ray diffraction analysis reveals that various noncovalent interactions combine to determine the crystal packing and final solid-state supramolecular assembling behavior. The title compound exhibited various 2D supramolecular networks generated through OÀ H⋅⋅⋅O and CÀ H⋅⋅⋅O interactions. The CÀ H⋅⋅⋅O interactions are pivotal in building a two-dimensional framework, whose formation is readily analyzed with zerodimensional centrosymmetric dimeric rings as building blocks within the structure. All the intermolecular interactions are quantified through Hirshfeld surface analysis and fingerprint plots. Energy frameworks are constructed to analyze the dominant interaction energy involved in molecular packing strength. Bader's quantum theory of "atoms-in-molecules" (QTAIM) has been used to analyze and characterize noncovalent interactions. The QTAIM analysis validates the existence of hydrogen bonding contacts, and the topological properties of bond critical points (BCPs), such as the electron density 1(r) and its Laplacian r 2 1(r), are presented to correlate with the interaction energy. The topological analysis revealed that all of the interactions are closed-shell interactions. Finally, the "Non-covalent Interaction" (NCI) plot index illustrates the solid-state supramolecular networks.

show abstract

Section: Experimental Sectionsmentioning

confidence: 99%