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Issue 8, 2000
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The TpZn–OH/CS2 reaction: theoretical and preparative visualization of an essential bioinorganic reaction path

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Abstract

The reaction between L3Zn–OH complexes (L = N3 based ligand) and CS2 which is an analogue of the carbonic anhydrase functionality was computed at the B3LYP/6-311 + G* level to proceed via stable four-center intermediates [L3Zn–SC(S)OH or L3Zn–SC(O)SH] to give L3Zn–SH and COS; in agreement with these calculations, the chemical reaction of TpPh,MeZn–OH with CS2 resulted in the quantitative formation of TpPh,MeZn–SH and COS; in the presence of 1 equivalent of MeOH the reaction yielded TpPh,MeZn–SC(S)OMe, thus also supporting the existence of the four-center intermediate L3Zn–SC(S)OH.

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Article information


Submitted
10 Feb 2000
Accepted
07 Mar 2000
First published
27 Mar 2000

Chem. Commun., 2000, 647-648
Article type
Communication

The TpZn–OH/CS2 reaction: theoretical and preparative visualization of an essential bioinorganic reaction path

M. Bräuer, E. Anders, S. Sinnecker, W. Koch, M. Rombach, H. Brombacher and H. Vahrenkamp, Chem. Commun., 2000, 647
DOI: 10.1039/B001149P

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