On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)

Mierzwa, Grzegorz; Gordon, Agnieszka J.; Berski, Sławomir

doi:10.1039/c8nj03516d

Cited by 6 publications

(2 citation statements)

References 61 publications

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“…These results suggest the formation of bonds with a certain degree of covalence, highly polarized. According to several authors, this agrees with the interpretation of an O → Cu dative bond (51).…”

Section: Alg-cu-gosupporting

confidence: 90%

THEORETICAL STUDY OF THE BONDING BETWEEN ALGINATE AND GRAPHENE OXIDE THROUGH THE INTERACTION OF ITS CARBOXYLIC GROUPS WITH THE DIVALENT METALS Cu2+, Co2+, Zn2+, AND Mn2+

Ardiles

2023

J. Chil. Chem. Soc.

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The alginate-graphene oxide mixture has been extensively studied due to its capacity to adsorb heavy metals, presenting higher structural and thermal stability than alginate. These properties and adsorption capacity would be related to the presence of functional groups present in the hydrocarbon chain of alginate and graphene oxide, such as carboxylic, hydroxyl, ketone, and epoxy groups; in the present study, the interaction of transition cations in their divalent states Cu 2+ , Co 2+ , Zn 2+ and Mn2 + , which act as bridges when interacting with carboxylic groups of alginate and graphene oxide, was studied. Theoretical calculations based on density functional theory (DFT) were used for this purpose. For this, the lowest energy geometries were determined at the B3LYP level of theory through the effective central potential (ECP) with LanL2DZ bases. The chemical nature of the interactions under study was determined using the natural bond orbitals (NBO) method, topological analysis of the electronic location function (ELF), and the quantum theory of atoms in molecules (QTAIM). The results showed that the interactions between the metals under study with the carboxylic groups of alginate and graphene oxide are of the coordinated type with a high electrostatic component, which varies according to the metal, where the binding strength and stability, according to the degree of electronic delocalization, was as follows; ALG-Cu-GO > ALG-Co-GO > ALG-Mn-GO > ALG-Zn-GO. These results correlate with the available information, concerning the adsorption capacity of the alginate-graphene oxide mixture, for those metallic species. Furthermore, this interaction could influence the type of structural morphology of the alginate-graphene oxide beads.

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Section: Alg-cu-gosupporting

confidence: 90%

THEORETICAL STUDY OF THE BONDING BETWEEN ALGINATE AND GRAPHENE OXIDE THROUGH THE INTERACTION OF ITS CARBOXYLIC GROUPS WITH THE DIVALENT METALS Cu2+, Co2+, Zn2+, AND Mn2+

Ardiles

2023

J. Chil. Chem. Soc.

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“…The present study is a part of a larger project, comparing properties of the BB, BC [21], BO [22], BN [23] BF, BCl [24], and BCu [25] bonds, investigated by topological analysis of ELF.…”

Section: Introductionmentioning

confidence: 99%

The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods

2020

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Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally established organoboron molecules in both real and the Hilbert space, using topological analysis of electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) method. Each BN bond has been represented (ELF) by the bonding disynaptic attractor V(B,N), with the basin electron population between 5.72e and 1.83e, confirming possible existence of all the three bond types. A covalent character of bonding can be associated with the dative mechanism due to the V(B,N) bonding basin formed mainly (91-96%) by the N electron density. Similarly, the NBO method shows 2-center natural orbitals, consisting largely of the hybrids from the N atom. The AIM analysis yields the features typical for shared (H (3,−1) (r) < 0) and closed-shell (∇ 2 ρ (3,−1) (r) > 0) interactions. The delocalization indices, describing electron exchanges between B and N quantum atoms, are smaller than 1.5, even for formally very short triple B≡N bonds.

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Zerovalent Rhodium and Iridium Silatranes Featuring Two‐Center, Three‐Electron Polar σ Bonds

et al. 2019

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Species with 2‐center, 3‐electron (2c/3e−) σ bonds are of interest owing to their fascinating electronic structures and potential for interesting reactivity patterns. Report here is the synthesis and characterization of a pair of zerovalent (d9) trigonal pyramidal Rh and Ir complexes that feature 2c/3e− σ bonds to the Si atom of a tripodal tris(phosphine)silatrane ligand. X‐ray diffraction, continuous wave and pulse electron paramagnetic resonance, density‐functional theory calculations, and reactivity studies have been used to characterize these electronically distinctive compounds. The data available highlight a 2c/3e− bonding framework with a σ*‐SOMO of metal 4‐ or 5dz2 parentage that is partially stabilized by significant mixing with Si (3pz) and metal (5‐ or 6pz) orbitals. Metal‐ligand covalency thus buffers the expected destabilization of transition‐metal (TM)‐silyl σ*‐orbitals by d–p mixing, affording well‐characterized examples of TM–main group, and hence polar, 2c/3e− σ “half‐bonds”.

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On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)

Abstract: The population of the 2-center boron–copper bond, investigated using topological analysis of ELF, ranges between 1.49e and 2.99e.

Cited by 6 publications

References 61 publications

THEORETICAL STUDY OF THE BONDING BETWEEN ALGINATE AND GRAPHENE OXIDE THROUGH THE INTERACTION OF ITS CARBOXYLIC GROUPS WITH THE DIVALENT METALS Cu2+, Co2+, Zn2+, AND Mn2+

THEORETICAL STUDY OF THE BONDING BETWEEN ALGINATE AND GRAPHENE OXIDE THROUGH THE INTERACTION OF ITS CARBOXYLIC GROUPS WITH THE DIVALENT METALS Cu2+, Co2+, Zn2+, AND Mn2+

The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods

Zerovalent Rhodium and Iridium Silatranes Featuring Two‐Center, Three‐Electron Polar σ Bonds

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