Modeling water exchange on monomeric and dimeric Mn centers

↓ Direkt till sidans innehåll
↓ Direkt till sidans sekundära innehåll (sidomenyn)

Sökning: L773:1432 881X OR L773:1432 2234 > Modeling water exch...

LIBRIS Formathandbok (Information om MARC21)

Fältnamn	Indikatorer	Metadata
000		02527naa a2200349 4500
001		oai:DiVA.org:uu-145462
003		SwePub
008		110209s2003 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-1454622 URI
024	7	a https://doi.org/10.1007/s00214-003-0474-y2 DOI
040		a (SwePub)uu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Lundberg, Marcus,d 1974-u Department of Physics, Stockholm Center for Physics, Astronomy and Biotechnology, Stockholm University4 aut0 (Swepub:uu)marlu250
245	1 0	a Modeling water exchange on monomeric and dimeric Mn centers
264	1	b Springer Science and Business Media LLC,c 2003
338		a print2 rdacarrier
520		a Water exchange on Mn centers in proteins has been modeled with density functional theory using the B3LYP functional. The reaction barrier for dissociative water exchange on [Mn-IV(H2O)(2)(OH)(4)] is only 9.6 kcal mol(-1), corresponding to a rate of 6 x 10(5) s(-1). It has also been investigated how modifications of the model complex change the exchange rate. Three cases of water exchange on Mn dimers have been modeled. The reaction barrier for dissociative exchange of a terminal water ligand on [(H2O)(2)(OH)(2)Mn-IV(mu-O)(2)Mn-IV(H2O)(2) (OH)(2)] is 8.6 kcal mol(-1), while the bridging oxo group exchange with a ring-opening mechanism has a barrier of 19.2 kcal mol(-1). These results are intended for interpretations of measurements of water exchange for the oxygen evolving complex of photosystem II. Finally, a tautomerization mechanism for exchange of a terminal oxyl radical has been modeled for the synthetic 02 catalyst [(terpy)(H2O)Mn-IV(mu-O)(2)Mn-IV(O.)(terpy)](3+) (terpy=2,2':6,2"-terpyridine). The calculated reaction barrier is 14.7 kcal mol(-1).
653		a water exchange
653		a manganese
653		a dimers
653		a density functional theory
653		a NATURAL SCIENCES
653		a NATURVETENSKAP
700	1	a Blomberg, M. R. A.4 aut
700	1	a Siegbahn, P. E. M.4 aut
710	2	a Department of Physics, Stockholm Center for Physics, Astronomy and Biotechnology, Stockholm University4 org
773	0	t Theoretical Chemistry accountsd : Springer Science and Business Media LLCg 110:3, s. 130-143q 110:3<130-143x 1432-881Xx 1432-2234
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-145462
856	4 8	u https://doi.org/10.1007/s00214-003-0474-y

Hitta via bibliotek

Theoretical Chemistry accounts (Sök värdpublikationen i LIBRIS)

Till lärosätets databas

Hitta mer i SwePub

Av författaren/redakt...: Lundberg, Marcus ...; Blomberg, M. R. ...; Siegbahn, P. E. ...

Artiklar i publikationen: Theoretical Chem ...

Av lärosätet: Uppsala universitet

Sök utanför SwePub

Sök vidare i:: Google; Google Book Search; Google Scholar

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

LIBRIS.kb.se