The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

Causa, Mariella; D’Amore, Maddalena; Garzillo, Carmine; Gentile, Francesco Silvio; Savin, Andreas

doi:10.1007/978-3-642-32750-6_4

Cited by 20 publications

(14 citation statements)

References 47 publications

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“…The low ELF value between two bonded atoms implies its ionic nature [7]. The values which are under ~3.5 are commonly considered as having the ionic character [6,20]. To establish the chemical bonding that takes place between M-O/N bonds, further analysis on ELF topological surface are determined and discussed in the next paragraph.…”

Section: The Electron Localization Function (Elf) Value Of Bcp At M-omentioning

confidence: 99%

“…The different type of chemical bonds gives different chemical and physical properties of the compound. There are numerous theoretical studies on the analysis of chemical bonding [5][6][7][8][9]. Atom-in-molecules (AIM) [10] and Electron Localization Function (ELF) [11] are among the tools that have been used to determine the chemical bonding in a compound.…”

Section: Introductionmentioning

confidence: 99%

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AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

2021

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The molecular interaction between the chelating agents of citric acid (CA), ethylenediaminetetraacetic acid (EDTA), and triethylenetetraamine (TETA) with metals (M = Ba, Y, and Zr) were studied using Density Functional Theory (DFT) method. This study aims to determine the type of bonding between M–O/N bonds in the CA/EDTA/TETA– complexes. In this study, each metal was attached at strategic positions of chelating agents and was optimized at B3LYP/6-31G* and UGBS level of theory. The M–O bonds were characterized based on Atoms–in–molecules (AIM) and Electron Localization Function (ELF) in the topological analysis. In AIM analysis, the total electron energy density at the bond critical point (BCP) of the M–O/N bonds are used to estimate the interaction involved. The low values of ρ(r) and positive values of ∇2ρ(r) indicates that ionic character exists in the M–O/N bonds. In ELF color-filled map, the blue shaded region between M–O/N atom acts as an indicator for the existence of the ionic interaction. Both AIM and ELF results confirm the existence of ionic bonding between M–O/N bonds, with values of ρ(r) and ∇2ρ(r) ranging from 0.02 to 0.12 au and 0.09 to 0.5 au respectively. Further analysis on charge distribution at M–O/N bonds show that the opposite charge between Ba, Y, and Zr with O/N assured the M– O/N ionic bonding interactions. Keywords: Density functional theory, metals, bonding, atom–in–molecules, bond critical point, electron localization functions

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Section: The Electron Localization Function (Elf) Value Of Bcp At M-omentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

2021

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“…33 The use of ELF in studies of molecules and materials is extensive, [34][35][36][37][38][39][40] and the development of the QCT field is rapid. [41][42][43][44][45][46][47] For any density (or function) considered, local "basins" within it can be constructed using zero gradient surfaces, arising around local maxima in the density. 48 Such basins can then, for certain functions like ELF, be formally attributed to chemical concepts such as atoms, bonds and lone pairs ( Figure 1).…”

Section: Journal Of Chemical Theory and Computationmentioning

confidence: 99%

A Chemically Meaningful Measure of Electron Localization

Rahm

2015

J. Chem. Theory Comput.

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Electron localization and delocalization are commonly invoked in the day-to-day rationalization of chemistry. This work addresses the challenges of quantifying this elusive concept in a chemically useful manner. A general principle, requiring the simultaneous quantification of (1) a limited physical volume (classical criterion) and (2) same-spin loneliness (quantum criterion), is introduced. It is demonstrated how, by beginning with the Electron Localization Function (ELF) scalar field, one can choose to discard all points in space where the same-spin loneliness is lower than a certain value. Such a partitioning approach ensures that both criteria for quantifying localization (1 and 2) are simultaneously met. The most chemically instructive results arise when the dividing boundary condition is set by the local behavior of a homogeneous electron gas. The High Electron Localization domain Population (HELP) is introduced and applied for quantifying the localization of individual domains within molecules, as well as a measure of total electron localization in atoms and molecules. Several striking agreements with chemical intuition, experimental measurable quantities, and quantum chemical constructs are demonstrated along with understandable differences. Studies of diatomic molecules agree with current ideas on chemical bonding. The size-dependence and magnitude of localization in linear hydrocarbons is studied and compared to cyclic systems, such as benzene. The proposed methodology offers a straightforward measure for direct and quantitative comparisons between atoms, molecules, and extended condensed matter.

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“…The AIE effect is potentially ascribable to simultaneous changes of the emitting state and activation of RIM and/or RACI mechanisms. Obviously, the activated AIE channel can be predicted only with an in-depth theoretical analysis [ 85 , 86 ].…”

Section: Introductionmentioning

confidence: 99%

Zinc (II) and AIEgens: The “Clip Approach” for a Novel Fluorophore Family. A Review

Diana

Panunzi

2021

Molecules

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Aggregation-induced emission (AIE) compounds display a photophysical phenomenon in which the aggregate state exhibits stronger emission than the isolated units. The common term of “AIEgens” was coined to describe compounds undergoing the AIE effect. Due to the recent interest in AIEgens, the search for novel hybrid organic–inorganic compounds with unique luminescence properties in the aggregate phase is a relevant goal. In this perspective, the abundant, inexpensive, and nontoxic d10 zinc cation offers unique opportunities for building AIE active fluorophores, sensing probes, and bioimaging tools. Considering the novelty of the topic, relevant examples collected in the last 5 years (2016–2021) through scientific production can be considered fully representative of the state-of-the-art. Starting from the simple phenomenological approach and considering different typological and chemical units and structures, we focused on zinc-based AIEgens offering synthetic novelty, research completeness, and relevant applications. A special section was devoted to Zn(II)-based AIEgens for living cell imaging as the novel technological frontier in biology and medicine.

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The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

Cited by 20 publications

References 47 publications

AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

A Chemically Meaningful Measure of Electron Localization

Zinc (II) and AIEgens: The “Clip Approach” for a Novel Fluorophore Family. A Review

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