Electron delocalization in defect-containing graphene and its influence on tetrel bond formation

Bartashevich, Ekaterina V.; Levina, Elena O.; Yushina, Irina D.; Sozykin, Sergey A.; Tsirelson, Vladimir G.

doi:10.1039/d3cp03127f

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp03127f

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Electron delocalization in defect-containing graphene and its influence on tetrel bond formation

Ekaterina V. Bartashevich,

Elena O. Levina,

Irina D. Yushina

et al.

Abstract: Using advanced analyses of electron density and fermionic potential we show how electron delocalization influence defected graphene’s ability to form tetrel bonds. The Cg atoms of a vacancy can produce one...

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Cited by 3 publications

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Direct seawater splitting by photo-piezoelectric coupling based on surface protonated perovskite

Ma,

Qu,

Zhang

et al. 2024

International Journal of Hydrogen Energy

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Direct seawater splitting by photo-piezoelectric coupling based on surface protonated perovskite

Ma,

Qu,

Zhang

et al. 2024

International Journal of Hydrogen Energy

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The Analysis of Electron Densities: From Basics to Emergent Applications

Koch,

Pavanello,

Shao

et al. 2024

Chem. Rev.

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The electron density determines all properties of a system of nuclei and electrons. It is both computable and observable. Its topology allows gaining insight into the mechanisms of bonding and other phenomena in a way that is complementary to and beyond that available from the molecular orbital picture and the formal oxidation state (FOS) formalism. The ability to derive mechanistic insight from electron density is also important with methods where orbitals are not available, such as orbital-free density functional theory (OF-DFT). While density topology-based analyses such as QTAIM (quantum theory of atoms-in-molecules) have been widely used, novel, vector-based techniques recently emerged such as next-generation (NG) QTAIM. Density-dependent quantities are also actively used in machine learning (ML)-based methods, in particular, for ML DFT functional development, including machine-learnt kinetic energy functionals. We review QTAIM and its recent extensions such as NG-QTAIM and localization-delocalization matrices (LDM) and their uses in the analysis of bonding, conformations, mechanisms of redox reactions excitations, as well as ultrafast phenomena. We review recent research showing that direct density analysis can circumvent certain pitfalls of the FOS formalism, in particular in the description of anionic redox, and of the widely used (spherically) projected density of states analysis. We discuss uses of densitybased quantities for the construction of DFT functionals and prospects of applications of analyses of density topology to get mechanistic insight with OF-DFT and recently developed time-dependent OF-DFT.

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Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding

Afaunov,

Mirzaeva,

Kozlova

2024

J Struct Chem

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Electron delocalization in defect-containing graphene and its influence on tetrel bond formation

Abstract: Using advanced analyses of electron density and fermionic potential we show how electron delocalization influence defected graphene’s ability to form tetrel bonds. The Cg atoms of a vacancy can produce one...

Cited by 3 publications

References 66 publications

Direct seawater splitting by photo-piezoelectric coupling based on surface protonated perovskite

Direct seawater splitting by photo-piezoelectric coupling based on surface protonated perovskite

The Analysis of Electron Densities: From Basics to Emergent Applications

Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding

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