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Understanding the C...
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Van Severen, Marie-CelineUppsala universitet,Teoretisk kemi
(författare)
Understanding the Chemistry of Lead at a Molecular Level : The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
- Artikel/kapitelEngelska2013
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2013-04-23
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American Chemical Society (ACS),2013
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LIBRIS-ID:oai:DiVA.org:uu-203677
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-203677URI
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https://doi.org/10.1021/ct300524vDOI
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https://lup.lub.lu.se/record/3930342URI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
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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.
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Ryde, UlfLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-ury
(författare)
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Parisel, Olivier
(författare)
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Piquernal, Jean-Philip
(författare)
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Uppsala universitetTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Chemical Theory and Computation: American Chemical Society (ACS)9:5, s. 2416-24241549-96181549-9626
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