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

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

Journal

Journal of Structural Chemistry
ISSN: 1573-8779 , E-ISSN: 0022-4766

Output data

Year: 2024, Volume: 65, Number: 10, Pages: 1903–1913 Pages count : DOI: 10.1134/S0022476624100032

Tags

QTAIM, ELF, metallicity index, electron localization

Authors

Afaunov R.E ^1,2 , Mirzaeva I.V. ¹ , Kozlova S.G. ¹

Affiliations

1	Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2	Novosibirsk State University, Novosibirsk, Russia

Expressions are derived for the relationship between the metallicity index m with the ratio of the absolute value of the potential electron energy density (V) to the kinetic energy density (G) at the bond critical point (BCP) using the quantum theory of atoms in molecules (QTAIM) and the electron localization function (ELF) value at the BCP. It is found that the ELF maximum (ELF^{BCP} = 1) is achieved at ξ_m^{BCP} = -4. It is shown that calculated ξ_m^{BCP} values should not exist in a range -4< ξ_m^{BCP}<-1. The ξ_m^{BCP} values are calculated and analyzed for some simple molecules and crystals.

Afaunov R.E. , Mirzaeva I.V. , Kozlova S.G.
Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding
Journal of Structural Chemistry. 2024. V.65. N10. P.1903–1913. DOI: 10.1134/S0022476624100032 OpenAlex

Афаунов Р.Э. , Мирзаева И.В. , Козлова С.Г.
Cвязь индекса металличности с другими топологическими характеристиками химической связи
Журнал структурной химии. 2024. Т.65. №10. 133021 :1-4. DOI: 10.26902/jsc_id133021 РИНЦ OpenAlex

Submitted:	Mar 6, 2024
Accepted:	May 21, 2024
Published print:	Nov 11, 2024
Published online:	Nov 11, 2024

OpenAlex:

W4404223789

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