Michael C. Zerner

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Important structural and mechanistic details concerning the non-heme, low-spin Fe(III) center in nitrile hydratase (NHase) remain poorly understood. We now report projection unrestricted Hartree-Fock (PUHF) calculations on the spin preferences of a series of inorganic complexes in which Fe(III) is coordinated by a mixed set of N/S ligands. Given that many(More)
In this article the complexation of anhydrotetracycline (AHTC), the major toxic decomposition product of the antibiotic tetracycline, with Al(III) has been investigated using the AM1 semiempirical and ab initio Hartree-Fock levels of theory. Different modes of complexation have been considered with the structure of tetra- and pentacoordinated complexes(More)
The reaction of the [Ru(bpy)2(MeOH)2]2+ cation (bpy = 2,2'-bipyridine) with 1,2,4,5-tetraaminobenzene in the presence of trace water and oxygen yields the cation [(bpy)2Ru(1,2,4,5-tetraimino-3,5-diketocyclohexane)Ru(bpy)2]4+. This binuclear species undergoes ligand-based reductions, giving the 3+ and 2+ charged species. The X-ray structure,(More)
Anhydrotetracycline (AHTC) is a toxic decomposition product of the widely used antibiotic tetracycline (TC). The side effects of AHTC have been attributed to the conformational changes in the ring system. In the present study a systematic conformational analysis has been carried out using the semiempirical quantum mechanical AM1 model. The conformational pH(More)
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