NMR parameters of transition metal complexes. Methods and applications

Michael Buehl; Martin Kaupp

doi:10.1002/0470862106.ia647

NMR parameters of transition metal complexes. Methods and applications

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Abstract

This chapter provides an overview of first-principles computations targeted at NMR properties of transition-metal complexes. Recent methodological developments and illustrative applications are highlighted, all of which are rooted in density functional theory. Special attention is called to chemical applications of such NMR computations, ranging from structure elucidation of metalloenzymes to detailed interpretation of NMR spectra of paramagnetic compounds.

Original language	English
Title of host publication	Computational Inorganic and Bioinorganic Chemisty
Subtitle of host publication	Encyclopedia of Inorganic Chemistry
Editors	E. I. Solomon, R. A. Scott, R. Bruce King
Place of Publication	New York
Publisher	Wiley
Pages	91-108
ISBN (Print)	978-0-470-69997-3
DOIs	https://doi.org/10.1002/0470862106.ia647
Publication status	Published - 2009

Keywords

DFT
NMR

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10.1002/0470862106.ia647

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title = "NMR parameters of transition metal complexes. Methods and applications",

abstract = "This chapter provides an overview of first-principles computations targeted at NMR properties of transition-metal complexes. Recent methodological developments and illustrative applications are highlighted, all of which are rooted in density functional theory. Special attention is called to chemical applications of such NMR computations, ranging from structure elucidation of metalloenzymes to detailed interpretation of NMR spectra of paramagnetic compounds.",

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author = "Michael Buehl and Martin Kaupp",

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AU - Kaupp, Martin

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AB - This chapter provides an overview of first-principles computations targeted at NMR properties of transition-metal complexes. Recent methodological developments and illustrative applications are highlighted, all of which are rooted in density functional theory. Special attention is called to chemical applications of such NMR computations, ranging from structure elucidation of metalloenzymes to detailed interpretation of NMR spectra of paramagnetic compounds.

KW - DFT

KW - NMR

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DO - 10.1002/0470862106.ia647

M3 - Chapter

SN - 978-0-470-69997-3

SP - 91

EP - 108

BT - Computational Inorganic and Bioinorganic Chemisty

A2 - Solomon, E. I.

A2 - Scott, R. A.

A2 - King, R. Bruce

PB - Wiley

CY - New York

ER -

NMR parameters of transition metal complexes. Methods and applications

Abstract

Keywords

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