Bonding and metastability for Group 12 dications

Sadjadi, Seyed Abdolreza; Matta, Chérif F.; Hamilton, Ian

doi:10.1002/jcc.26431

Cited by 3 publications

(2 citation statements)

References 62 publications

(92 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The non-neighboring Al and B atoms exchange 0.508 electrons that is a sign of delocalized electrons in the ring and can be an indicator of aromaticity. DI has been employed for assessing aromaticity of different systems. − Here, I avoid relying on DI because to assess the aromaticity based on electron sharing, the structures should be compared to a nonaromatic one. However, the exotic nature of this species makes such comparison difficult because nonaromatic reference molecules are not known.…”

Section: Resultsmentioning

confidence: 99%

Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters

Foroutan‐Nejad

2021

J. Phys. Chem. A

View full text Add to dashboard Cite

In this work bonding and aromaticity of triply bonded atoms of group 13 elements (MM, M = B and Al) in recently characterized B 2 Al 3 − , Na 3 Al 2 − , and Na 4 Al 2 are studied. Here, I show that although molecular orbital-based analyses characterize triple bonds, the electropositive nature of group 13 elements gives these bonds unique characteristics. The bond orders derived from the delocalization index, topology of the electron density, and local characteristics of (3, −1) critical points, as defined within the context of quantum theory of atoms in molecules, do not conform with those of ordinary triple bonds. In Na 3 Al 2 − and Na 4 Al 2 clusters non-nuclear attractors form between the electropositive Al atoms acting like pseudo atoms. The bond between boron atoms in B 2 Al 3 − is more similar to an ordinary triple covalent bond benefiting from the exchange−correlation component of the interatomic interaction energy as defined via interacting quantum atom theory. However, extreme electrostatic repulsion between negatively charged boron atoms attenuates this bond. Finally, current density analysis suggests that B 2 Al 3 − is a magnetic aromatic system, nearly 50% more aromatic compared to benzene.

show abstract

Section: Resultsmentioning

confidence: 99%

Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters

Foroutan‐Nejad

2021

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…Hamilton 44 (for relevant recent work see ref. 45) has revealed topological similarities between ∇ 2 ρ ( r ) and OEP, as reflected in the valence shell structures of light atoms. Differences arise in heavy atoms (elements beyond the third row) for which the valence shells are generally missing in ∇ 2 ρ ( r ), but are present in OEP.…”

Section: Resultsmentioning

confidence: 99%

Halogen bonding between metal-bound I₃⁻ and unbound I₂: the trapped I₂⋯I₃⁻ intermediate in the controlled assembly of copper(i)-based polyiodides

Kinzhalov

Ivanov

Shishkina

et al. 2023

Inorg. Chem. Front.

View full text Add to dashboard Cite

show abstract

Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

Cunningham

Taxer

Heller

et al. 2021

IJMS

View full text Add to dashboard Cite

Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were measured in the O–H stretching region, using infrared multiple photon dissociation (IRMPD) spectroscopy. These spectra were then compared with those calculated by using density functional theory. For all cluster sizes, calculated structures adopting asymmetric solvation to one Zn atom in the dimer were found to lie lower in energy than structures adopting symmetric solvation to both Zn atoms. Combining experiment and theory, the spectra show that water molecules preferentially bind to one Zn atom, adopting water binding motifs similar to the Zn+(H2O)n complexes studied previously. A lower coordination number of 2 was observed for Zn2+(H2O)3, evident from the highly red-shifted band in the hydrogen bonding region. Photodissociation leading to loss of a neutral Zn atom was observed only for n = 3, attributed to a particularly low calculated Zn binding energy for this cluster size.

show abstract

Bonding and metastability for Group 12 dications

Cited by 3 publications

References 62 publications

Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters

Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters

Halogen bonding between metal-bound I₃⁻ and unbound I₂: the trapped I₂⋯I₃⁻ intermediate in the controlled assembly of copper(i)-based polyiodides

Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

Contact Info

Product

Resources

About

Bonding and metastability for Group 12 dications

Cited by 3 publications

References 62 publications

Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters

Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters

Halogen bonding between metal-bound I3− and unbound I2: the trapped I2⋯I3− intermediate in the controlled assembly of copper(i)-based polyiodides

Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

Contact Info

Product

Resources

About

Halogen bonding between metal-bound I₃⁻ and unbound I₂: the trapped I₂⋯I₃⁻ intermediate in the controlled assembly of copper(i)-based polyiodides