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Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
2013 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 9, no 5, 2416-2424 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 9, no 5, 2416-2424 p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-203677DOI: 10.1021/ct300524vISI: 000319184800027OAI: oai:DiVA.org:uu-203677DiVA: diva2:637449
Available from: 2013-07-18 Created: 2013-07-17 Last updated: 2014-02-17Bibliographically approved

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