Search Results for "Corrole Dft"
Original Source: Copper corroles: the question of noninnocence.
In this paper, the results are presented from a comparative study of the electronic and geometric structure of copper correles by means of either density functional theory (DFT, using both pure and hybrid functionals) and multiconfigurational ab initio methods, starting from either a complete active space (CASSCF) or restricted active space (RASSCF) reference wave function and including dynamic correlation by means of second-order perturbation theory (CASPT2/RASPT2). DFT geometry optimizations were performe...
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The lithium corrole complex (Mes(2)(p-OMePh)corrole)Li(3)·6THF (1·6THF), prepared via deprotonation of the free-base corrole with lithium amide, acts as precursor for the preparation of cyclopentadi...
Lanthanide corroles: a new class of macrocyclic lanthanide complexes.
The first examples of lanthanide corroles are prepared by two synthetic routes. (Mes2(p-OMePh)corrole)La·4.5DME () and (Mes2(p-OMePh)corrole)Tb·4DME () are prepared from the free base corrole and Ln...
Gold(I) and Gold(III) Corroles.
Corrole complexes with gold(I) and gold(III) were synthesized and their structural, photophysical, and electrochemical properties investigated. This work includes the X-ray crystallography characteriz...
Reversible O-O bond cleavage and formation between Mn(IV)-peroxo and Mn(V)-oxo corroles.
Mn(IV)-peroxo and Mn(V)-oxo corroles were synthesized and characterized with various spectroscopic techniques. The intermediates were directly used in O-O bond cleavage and formation reactions. Upon a...
The corrole-chromium(V)-nitrido moiety is introduced as a uniquely sensitive EPR spin probe. We describe a series of corrole-centered poly(amidoamine) (PAMAM) dendrimers and the selective incorporatio...
