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
; 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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3930342
- author
- Van Severen, Marie-Celine
; Ryde, Ulf
LU
; Parisel, Olivier
and Piquernal, Jean-Philip
- organization
- publishing date
- 2013
- 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}},
}