Insight into Spodium–π Bonding Characteristics of the MX2⋯π (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes—A Theoretical Study Article Swipe
Meng Gao
,
Qibo Zhao
,
Hao Yu
,
Min Fu
,
Qingzhong Li
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.3390/molecules27092885
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.3390/molecules27092885
The spodium–π bonding between MX2 (M = Zn, Cd, and Hg; X = Cl, Br, and I) acting as a Lewis acid, and C2H2/C2H4 acting as a Lewis base was studied by ab initio calculations. Two types of structures of cross (T) and parallel (P) forms are obtained. For the T form, the X–M–X axis adopts a cross configuration with the molecular axis of C≡C or C=C, but both of them are parallel in the P form. NCI, AIM, and electron density shifts analyses further, indicating that the spodium–π bonding exists in the binary complexes. Spodium–π bonding exhibits a partially covalent nature characterized with a negative energy density and large interaction energy. With the increase of electronegativity of the substituents on the Lewis acid or its decrease in the Lewis base, the interaction energies increase and vice versa. The spodium–π interaction is dominated by electrostatic interaction in most complexes, whereas dispersion and electrostatic energies are responsible for the stability of the MX2⋯C2F2 complexes. The spodium–π bonding further complements the concept of the spodium bond and provides a wider range of research on the adjustment of the strength of spodium bond.
Related Topics
Concepts
Electronegativity
Chemistry
Lewis acids and bases
Covalent bond
Crystallography
Interaction energy
Pi interaction
Ab initio
Computational chemistry
Bond energy
Binding energy
Density functional theory
Non-covalent interactions
Electron density
Molecule
Electron
Hydrogen bond
Atomic physics
Organic chemistry
Catalysis
Physics
Quantum mechanics
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules27092885
- https://www.mdpi.com/1420-3049/27/9/2885/pdf?version=1651822046
- OA Status
- gold
- Cited By
- 10
- References
- 84
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4280564476
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4280564476Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/molecules27092885Digital Object Identifier
- Title
-
Insight into Spodium–π Bonding Characteristics of the MX2⋯π (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes—A Theoretical StudyWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-04-30Full publication date if available
- Authors
-
Meng Gao, Qibo Zhao, Hao Yu, Min Fu, Qingzhong LiList of authors in order
- Landing page
-
https://doi.org/10.3390/molecules27092885Publisher landing page
- PDF URL
-
https://www.mdpi.com/1420-3049/27/9/2885/pdf?version=1651822046Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
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https://www.mdpi.com/1420-3049/27/9/2885/pdf?version=1651822046Direct OA link when available
- Concepts
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Electronegativity, Chemistry, Lewis acids and bases, Covalent bond, Crystallography, Interaction energy, Pi interaction, Ab initio, Computational chemistry, Bond energy, Binding energy, Density functional theory, Non-covalent interactions, Electron density, Molecule, Electron, Hydrogen bond, Atomic physics, Organic chemistry, Catalysis, Physics, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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10Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 2, 2024: 5, 2023: 3Per-year citation counts (last 5 years)
- References (count)
-
84Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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