The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry

Mauro Causà; Maddalena D'Amore; Carmine Garzillo; Francesco Gentile; Andreas Savin

doi:10.1007/978-3-642-32750-6_4

The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry

Mauro Causà
, Maddalena D'Amore
, Carmine Garzillo
, Francesco Gentile
, Andreas Savin

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal - porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

Original language	English
Title of host publication	Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
Publisher	Springer Verlag
Pages	119-142
Number of pages	24
ISBN (Print)	9783642327490
DOIs	https://doi.org/10.1007/978-3-642-32750-6_4
Publication status	Published - 2013
Externally published	Yes

Publication series

Name	Structure and Bonding
Volume	150
ISSN (Print)	0081-5993
ISSN (Electronic)	1616-8550

Keywords

Density functional theory
Electron localization function
Maximum probability domains
Molecular orbitals

Access to Document

10.1007/978-3-642-32750-6_4

Cite this

Causà, M., D'Amore, M., Garzillo, C., Gentile, F., & Savin, A. (2013). The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry. In Applications of Density Functional Theory to Biological and Bioinorganic Chemistry (pp. 119-142). (Structure and Bonding; Vol. 150). Springer Verlag. https://doi.org/10.1007/978-3-642-32750-6_4

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abstract = "Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal - porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.",

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Causà, M, D'Amore, M, Garzillo, C, Gentile, F & Savin, A 2013, The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry. in Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Structure and Bonding, vol. 150, Springer Verlag, pp. 119-142. https://doi.org/10.1007/978-3-642-32750-6_4

The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry. / Causà, Mauro; D'Amore, Maddalena; Garzillo, Carmine et al.
Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Springer Verlag, 2013. p. 119-142 (Structure and Bonding; Vol. 150).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry

AU - Causà, Mauro

AU - D'Amore, Maddalena

AU - Garzillo, Carmine

AU - Gentile, Francesco

AU - Savin, Andreas

PY - 2013

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N2 - Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal - porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

AB - Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal - porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

KW - Density functional theory

KW - Electron localization function

KW - Maximum probability domains

KW - Molecular orbitals

UR - https://www.scopus.com/pages/publications/84887730111

U2 - 10.1007/978-3-642-32750-6_4

DO - 10.1007/978-3-642-32750-6_4

M3 - Chapter

SN - 9783642327490

T3 - Structure and Bonding

SP - 119

EP - 142

BT - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

PB - Springer Verlag

ER -

Causà M, D'Amore M, Garzillo C, Gentile F, Savin A. The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry. In Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Springer Verlag. 2013. p. 119-142. (Structure and Bonding). doi: 10.1007/978-3-642-32750-6_4

The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry

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Keywords

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