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Metal-Mediated Reaction Modeled on Nature: The Activation of Isothiocyanates Initiated by Zinc Thiolate Complexes
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SYSNO ASEP 0369293 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Metal-Mediated Reaction Modeled on Nature: The Activation of Isothiocyanates Initiated by Zinc Thiolate Complexes Author(s) Eger, W. A. (DE)
Presselt, M. (DE)
Jahn, Burkhard O. (UOCHB-X)
Schmitt, M. (DE)
Popp, J. (DE)
Anders, E. (DE)Number of authors 6 Source Title Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 50, č. 8 (2011), s. 3223-3233Number of pages 11 s. Language eng - English Country US - United States Keywords density-functional calculations ; human carbonic-anhydrase ; gaussian-basis sets ; azamacrocyclic ligands Subject RIV CA - Inorganic Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000290457700011 DOI 10.1021/ic101464j Annotation On the basis of detailed theoretical studies of the mode of action of carbonic anhydrase (CA) and models resembling only its reactive core, a complete computational pathway analysis of the reaction between several isothiocyanates and methyl mercaptan activated by a thiolate-bearing model complex [Zn(NH3)3SMe]+ was performed at a high level of density functional theory (DFT). This work gives new insight into the mode of action and reaction path variants derived from the CA principles. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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