How are hydrogen bonds modified by metal binding?
Husberg, Charlotte and Ryde, Ulf LU
(2013)
In Journal of Biological Inorganic Chemistry
18(5).
p.499-522
- Abstract
- We have used density functional theory calculations to investigate how the hydrogen-bond strength is modified when a ligand is bound to a metal using over 60 model systems involving six metals and eight ligands frequently encountered in metalloproteins. We study how the hydrogen-bond geometry and energy vary with the nature of metal, the oxidation state, the coordination number, the ligand involved in the hydrogen bond, other first-sphere ligands, and different hydrogen-bond probe molecules. The results show that, in general, the hydrogen-bond strength is increased for neutral ligands and decreased for negatively charged ligands. The size of the effect is mainly determined by the net charge of the metal complex, and all effects are... (More)
- We have used density functional theory calculations to investigate how the hydrogen-bond strength is modified when a ligand is bound to a metal using over 60 model systems involving six metals and eight ligands frequently encountered in metalloproteins. We study how the hydrogen-bond geometry and energy vary with the nature of metal, the oxidation state, the coordination number, the ligand involved in the hydrogen bond, other first-sphere ligands, and different hydrogen-bond probe molecules. The results show that, in general, the hydrogen-bond strength is increased for neutral ligands and decreased for negatively charged ligands. The size of the effect is mainly determined by the net charge of the metal complex, and all effects are typically decreased when the model is solvated. In water solution, the hydrogen-bond strength can increase by up to 37 kJ/mol for neutral ligands, and that of negatively charged ligands can increase (for complexes with a negative net charge) or decrease (for positively charged complexes). If the net charge of the complex does not change, there is normally little difference between different metals or different types of complexes. The only exception is observed for sulphur-containing ligands (Met and Cys) and if the ligand is redox-active (e.g. high-valence Fe-O complexes). (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3734328
- author
- Husberg, Charlotte
and Ryde, Ulf
LU
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Biological Inorganic Chemistry
- volume
- 18
- issue
- 5
- pages
- 499 - 522
- publisher
- Springer
- external identifiers
-
- wos:000319765500002
- pmid:23543233
- pmid:23543233
- scopus:84962339309
- ISSN
- 1432-1327
- DOI
- 10.1007/s00775-013-0996-2
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- b7ac4b08-f80d-4023-818b-381fe474dbbf (old id 3734328)
- date added to LUP
- 2016-04-01 10:42:01
- date last changed
- 2025-04-04 14:36:24
@article{b7ac4b08-f80d-4023-818b-381fe474dbbf,
abstract = {{We have used density functional theory calculations to investigate how the hydrogen-bond strength is modified when a ligand is bound to a metal using over 60 model systems involving six metals and eight ligands frequently encountered in metalloproteins. We study how the hydrogen-bond geometry and energy vary with the nature of metal, the oxidation state, the coordination number, the ligand involved in the hydrogen bond, other first-sphere ligands, and different hydrogen-bond probe molecules. The results show that, in general, the hydrogen-bond strength is increased for neutral ligands and decreased for negatively charged ligands. The size of the effect is mainly determined by the net charge of the metal complex, and all effects are typically decreased when the model is solvated. In water solution, the hydrogen-bond strength can increase by up to 37 kJ/mol for neutral ligands, and that of negatively charged ligands can increase (for complexes with a negative net charge) or decrease (for positively charged complexes). If the net charge of the complex does not change, there is normally little difference between different metals or different types of complexes. The only exception is observed for sulphur-containing ligands (Met and Cys) and if the ligand is redox-active (e.g. high-valence Fe-O complexes).}},
author = {{Husberg, Charlotte and Ryde, Ulf}},
issn = {{1432-1327}},
language = {{eng}},
number = {{5}},
pages = {{499--522}},
publisher = {{Springer}},
series = {{Journal of Biological Inorganic Chemistry}},
title = {{How are hydrogen bonds modified by metal binding?}},
url = {{https://lup.lub.lu.se/search/files/2065184/4226423.pdf}},
doi = {{10.1007/s00775-013-0996-2}},
volume = {{18}},
year = {{2013}},
}