Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

Jochen Autschbach

doi:10.1080/02603594.2015.1121874

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

Jochen Autschbach

Chemistry

Research output: Contribution to journal › Comment/debate

28 Scopus citations

Abstract

Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. This article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wavefunction calculations. Examples from the author’s research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.

Original language	English
Pages (from-to)	215-244
Number of pages	30
Journal	Comments on Inorganic Chemistry
Volume	36
Issue number	4
DOIs	https://doi.org/10.1080/02603594.2015.1121874
State	Published - Jul 3 2016

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10.1080/02603594.2015.1121874

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title = "Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes",

abstract = "Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. This article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wavefunction calculations. Examples from the author{\textquoteright}s research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.",

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N2 - Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. This article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wavefunction calculations. Examples from the author’s research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.

AB - Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. This article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wavefunction calculations. Examples from the author’s research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.

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U2 - 10.1080/02603594.2015.1121874

DO - 10.1080/02603594.2015.1121874

M3 - Comment/debate

AN - SCOPUS:84959066534

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JO - Comments on Inorganic Chemistry

JF - Comments on Inorganic Chemistry

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ER -

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

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