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Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins

Van Severen, Marie-Celine ; Ryde, Ulf LU orcid ; Parisel, Olivier and Piquernal, Jean-Philip (2013) In Journal of Chemical Theory and Computation 9(5). p.2416-2424
Abstract
Pb2+ complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with quantum mechanics (DFT) and QM/MM calculations. We study small symmetric Pb2+ models to see what factors are needed to get a bisdirected lone pair. Two important mechanisms have been found: First, the repulsion of the lone pair of Pb2+ with other lone pairs in the equatorial plane leads to a bisdirected structure. Second, a bisdirected lone pair can also arise due to interactions with double bonds, lone pairs, or hydrogen atoms. Moreover, we have analyzed Pb2+ sites in proteins and to see if a bisdirected lone pair can exist in an asymmetrical environment. Several... (More)
Pb2+ complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with quantum mechanics (DFT) and QM/MM calculations. We study small symmetric Pb2+ models to see what factors are needed to get a bisdirected lone pair. Two important mechanisms have been found: First, the repulsion of the lone pair of Pb2+ with other lone pairs in the equatorial plane leads to a bisdirected structure. Second, a bisdirected lone pair can also arise due to interactions with double bonds, lone pairs, or hydrogen atoms. Moreover, we have analyzed Pb2+ sites in proteins and to see if a bisdirected lone pair can exist in an asymmetrical environment. Several instances of bisdirected lone pairs were discovered. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
9
issue
5
pages
2416 - 2424
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000319184800027
  • scopus:84877788533
ISSN
1549-9618
DOI
10.1021/ct300524v
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
dbe5fee9-4a4f-49cb-ab4f-e05bc8884f42 (old id 3930342)
date added to LUP
2016-04-01 10:37:03
date last changed
2023-01-02 06:14:59
@article{dbe5fee9-4a4f-49cb-ab4f-e05bc8884f42,
  abstract     = {{Pb2+ complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with quantum mechanics (DFT) and QM/MM calculations. We study small symmetric Pb2+ models to see what factors are needed to get a bisdirected lone pair. Two important mechanisms have been found: First, the repulsion of the lone pair of Pb2+ with other lone pairs in the equatorial plane leads to a bisdirected structure. Second, a bisdirected lone pair can also arise due to interactions with double bonds, lone pairs, or hydrogen atoms. Moreover, we have analyzed Pb2+ sites in proteins and to see if a bisdirected lone pair can exist in an asymmetrical environment. Several instances of bisdirected lone pairs were discovered.}},
  author       = {{Van Severen, Marie-Celine and Ryde, Ulf and Parisel, Olivier and Piquernal, Jean-Philip}},
  issn         = {{1549-9618}},
  language     = {{eng}},
  number       = {{5}},
  pages        = {{2416--2424}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Chemical Theory and Computation}},
  title        = {{Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins}},
  url          = {{https://lup.lub.lu.se/search/files/1995453/4226422.pdf}},
  doi          = {{10.1021/ct300524v}},
  volume       = {{9}},
  year         = {{2013}},
}