Počet záznamů: 1
Metal-Mediated Reaction Modeled on Nature: The Activation of Isothiocyanates Initiated by Zinc Thiolate Complexes
0369293 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
Eger, W. A. - Presselt, M. - Jahn, Burkhard O. - Schmitt, M. - Popp, J. - Anders, E.
Metal-Mediated Reaction Modeled on Nature: The Activation of Isothiocyanates Initiated by Zinc Thiolate Complexes.
Inorganic Chemistry. Roč. 50, č. 8 (2011), s. 3223-3233 ISSN 0020-1669
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: density-functional calculations * human carbonic-anhydrase * gaussian-basis sets * azamacrocyclic ligands
Kód oboru RIV: CA - Anorganická chemie
Impakt faktor: 4.601, rok: 2011
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.
Trvalý link: http://hdl.handle.net/11104/0006739