An experimental (120 K) and theoretical electron-density study of KMnO4 and KClO4.
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| Title: | An experimental (120 K) and theoretical electron-density study of KMnO |
|---|---|
| Authors: | Marabello, D.1 domenica.marabello@unito.it, Bianchi, R.2, Gervasio, G.1, Cargnoni, F.2 |
| Source: | Acta Crystallographica: Section A (Wiley-Blackwell). Sep2004, Vol. 60 Issue 5, p494-501. 8p. 4 Diagrams, 6 Charts. |
| Subjects: | Optics, Electron distribution, Electrons, X-ray diffraction, X-rays, Optical diffraction |
| Abstract: | The experimental electron density ρ(r) of the two isomorphic salts KMnO4 and KClO4 was determined by a multipole analysis of accurate X-ray diffraction data at 120 K. The quantum theory of atoms in molecules was applied to ρ(r) and to its Laplacian ∇²ρ(r). The bonds were characterized using the topological parameters at the bond critical points of the density ρ(r), ∇² ρ(r), G(r) (kinetic energy density), V(r) (potential energy density) and H(r) (total energy density). According to the classification recently proposed by Espinosa, Alkorta, Elguero & Molins [J. Chem. Phys. (2002), 117, 5529-5542], the K—O and Cl—O bonds have a pure ionic and covalent character, respectively, while the Mn—O bonds show an intermediate behaviour. The results of the topological analysis of the experimental and theoretical (fully periodic Hartree-Fock and density functional calculations) electron density are in good agreement, even on a quantitative level. The atomic charges, determined by performing an integration over the topological basins, are about +2 e for Mn and Cl atoms. The ionic radius, estimated with the distance of the bond critical point from the nucleus, is in agreement with a charge of +2 e for the Mn atom. [ABSTRACT FROM AUTHOR] |
| Copyright of Acta Crystallographica: Section A (Wiley-Blackwell) is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Links: – Type: pdflink Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 14719174 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: An experimental (120 K) and theoretical electron-density study of KMnO<subscript>4</subscript> and KClO<subscript>4</subscript>. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Marabello%2C+D%2E%22">Marabello, D.</searchLink><relatesTo>1</relatesTo><i> domenica.marabello@unito.it</i><br /><searchLink fieldCode="AR" term="%22Bianchi%2C+R%2E%22">Bianchi, R.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Gervasio%2C+G%2E%22">Gervasio, G.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Cargnoni%2C+F%2E%22">Cargnoni, F.</searchLink><relatesTo>2</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Acta+Crystallographica%3A+Section+A+%28Wiley-Blackwell%29%22">Acta Crystallographica: Section A (Wiley-Blackwell)</searchLink>. Sep2004, Vol. 60 Issue 5, p494-501. 8p. 4 Diagrams, 6 Charts. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Optics%22">Optics</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+distribution%22">Electron distribution</searchLink><br /><searchLink fieldCode="DE" term="%22Electrons%22">Electrons</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22X-rays%22">X-rays</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+diffraction%22">Optical diffraction</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The experimental electron density ρ(r) of the two isomorphic salts KMnO4 and KClO4 was determined by a multipole analysis of accurate X-ray diffraction data at 120 K. The quantum theory of atoms in molecules was applied to ρ(r) and to its Laplacian ∇²ρ(r). The bonds were characterized using the topological parameters at the bond critical points of the density ρ(r), ∇² ρ(r), G(r) (kinetic energy density), V(r) (potential energy density) and H(r) (total energy density). According to the classification recently proposed by Espinosa, Alkorta, Elguero & Molins [J. Chem. Phys. (2002), 117, 5529-5542], the K—O and Cl—O bonds have a pure ionic and covalent character, respectively, while the Mn—O bonds show an intermediate behaviour. The results of the topological analysis of the experimental and theoretical (fully periodic Hartree-Fock and density functional calculations) electron density are in good agreement, even on a quantitative level. The atomic charges, determined by performing an integration over the topological basins, are about +2 e for Mn and Cl atoms. The ionic radius, estimated with the distance of the bond critical point from the nucleus, is in agreement with a charge of +2 e for the Mn atom. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Acta Crystallographica: Section A (Wiley-Blackwell) is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1107/S0108767304015260 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 494 Subjects: – SubjectFull: Optics Type: general – SubjectFull: Electron distribution Type: general – SubjectFull: Electrons Type: general – SubjectFull: X-ray diffraction Type: general – SubjectFull: X-rays Type: general – SubjectFull: Optical diffraction Type: general Titles: – TitleFull: An experimental (120 K) and theoretical electron-density study of KMnO4 and KClO4. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Marabello, D. – PersonEntity: Name: NameFull: Bianchi, R. – PersonEntity: Name: NameFull: Gervasio, G. – PersonEntity: Name: NameFull: Cargnoni, F. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 09 Text: Sep2004 Type: published Y: 2004 Identifiers: – Type: issn-print Value: 01087673 Numbering: – Type: volume Value: 60 – Type: issue Value: 5 Titles: – TitleFull: Acta Crystallographica: Section A (Wiley-Blackwell) Type: main |
| ResultId | 1 |
