A zinc thiolate species which mimics aspects of the chemistry of the Ada repair protein and matrix metalloproteinases: The synthesis, structure and reactivity of the tris(2-mercapto-lphenylimidazolyl)hydroborato complex [Tmph]ZnSPhf

Journal of the Chemical Society, Dalton Transactions

Volumn , Issue 24, 2000, Pages 4494-4496

  Bridgevvater, Brian M ^a   Fillcbcen, Tauqir ^a   Richard, J ^a   Friesner, A ^a   Parkin, Gerard ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002944691     PISSN: 1470479X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (43)

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34. DFT geometry optimizations were performed at the B3LYP level using the LACVP** basis set. Single point energies were calculated for the optimized structures at the B3LYP level using the triple Ç basis set CC-PVTZ (-f) for all elements except boron, for which the 6-3IG** basis set, and zinc and iodine, for which the LACV3P** basis set was used.
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38. ph]ZnSPh with Mel could proceed via initial phenylthiolate dissociation-it is merely intended to indicate why alkylation does not occur at the [Tmph] ligand.
39. For comparison, the experimentally reported Me-I26" and MeSPh26 bond energies are 56 kcal mol"1 and 67.4 kcal mol"1, respectively. Furthermore, the calculated Me-I bond length in Mel (2.180 A) is in close agreement with experimentally determined value (2.139 A).2
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