Richard L Lord

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Electron-transfer energetics of bridged dinuclear compounds of the form [(CO)(4)M(mu-L)](2)(0/1-/2-) (M = Mo, W; L = PPh(2)(-), SPh(-)) were explored using density functional theory coupled to a continuum solvation model. The experimentally observed redox potential inversion, a situation where the second of two electron transfers is more thermodynamically(More)
One of the most well-known, highly utilized reagents for ether cleavage is boron tribromide (BBr3), and this reagent is frequently employed in a 1:1 stoichiometric ratio with ethers. Density functional theory calculations predict a new mechanistic pathway involving charged intermediates for ether cleavage in aryl methyl ethers. Moreover, these calculations(More)
The oxidation potentials for N-methyl substituted nucleic acid bases guanine, adenine, cytosine, thymine, uracil, xanthine, and 8-oxoguanine were computed using B3LYP and CBS-QB3 with the SMD solvation model. Acid-base and tautomeric equilibria present in aqueous solution were accounted for by combining standard redox potentials with calculated pKa and(More)
A pH-responsive, luminescent, dimetallic Eu(III)-containing complex has been synthesized and exhibits a unique mechanism of response. The luminescence-decay rate of the complex is slow, due to a lack of water molecules coordinated to the Eu(III) ions. However, the luminescence-decay rate decreases with increasing pH over a biologically relevant range of(More)
AlkB is a bacterial enzyme that catalyzes the dealkylation of alkylated DNA bases. The rate-limiting step is known to be the abstraction of an H atom from the alkyl group on the damaged base by a Fe(IV)-oxo species in the active site. We have used hybrid ab initio quantum mechanical/molecular mechanical methods to study this step in AlkB. Instead of forming(More)
The manganese(III)-bis[poly(pyrazolyl)borate] complexes, Mn(pzb)2SbF6, where pzb- = tetrakis(pyrazolyl)borate (pzTp) (1), hydrotris(pyrazolyl)borate (Tp) (2), or hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) (3), have been synthesized by oxidation of the corresponding Mn(pzb)2 compounds with NOSbF6. The Mn(III) complexes are low-spin in solution and the(More)
The synthesis and characterization of a "super-saturated" six-coordinate complex of monovalent copper (PF6(-) salt) and the potentially oxidizing pincer ligand 2,6, bis-(methyl tetrazinyl)pyridine, btzp, are described. This cation has a structure with the two pincers symmetry related, but each btzp having one short and one long Cu-N(tetrazine) bond; facile(More)
[(Salcen)Cr(III) + Lewis base] was found to be a highly active and selective catalyst system in the [2+3] cycloaddition between epoxides and isocyanates to form 5-oxazolidinones. The reaction proceeds to high yield under mild reaction conditions and is applicable to a variety of terminal epoxides and aryl isocyanates.
The iron(III) hexazene complex (RO)2Fe(μ-κ(2):κ(2)-AdN6Ad)Fe(OR)2 (3) was synthesized via reductive coupling of 1-azidoadamantane at the iron(II) bis(alkoxide) complex Fe(OR)2(THF)2 (2). The X-ray crystal structure depicts electron delocalization within the hexazene moiety. Density functional theory studies propose the formation of an iron azide dimer on(More)