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- Title
Study of the structure and spectral properties of radical anions of Zn complexes of porphyrins by the method of density functional theory.
- Authors
Parkhots, O. P.; Ivashin, N. V.
- Abstract
The structure, solvation energies, and electronic absorption spectra of possible products of the reaction of Zn porphin (Zn-P) with metallic sodium are calculated using methods of density functional theory. Calculated solvation energies of free and bound ions make it possible to assume that, in commonly used aprotic solvents, reduction products occur as $$ [Na^ + \cdot Zn - P^ - ]_{N, C_m } $$ anion-cation contact pairs, with Na+ lying along either the NN or C mC m axis. This conclusion is consistent with results of calculations of electronic absorption spectra and of modeling of spectral manifestations of the electron photodetachment in frozen matrices.
- Subjects
ANIONS spectra; DENSITY functionals; PORPHYRINS spectra; PHOTODETACHMENT threshold spectroscopy; MATRICES (Mathematics); TETRAPYRROLES
- Publication
Optics & Spectroscopy, 2009, Vol 106, Issue 2, p204
- ISSN
0030-400X
- Publication type
Article
- DOI
10.1134/S0030400X0902009X