Accession Number : ADA293672
Title : Calculated Structures and Electronic Absorption Spectroscopy for Magnesium Phthalocyanine and its Anion Radical.
Descriptive Note : Interim rept.,
Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY
Personal Author(s) : Cory, Marshall G. ; Hirose, Horoaki ; Zerner, Michael C.
PDF Url : ADA293672
Report Date : 19 APR 1995
Pagination or Media Count : 39
Abstract : Structures are calculated for Magnesium Phthalocyanine (MgPc) and its radical anion doublet (MgPc-), using both ab-initio (6-13G**) and semiemperical (INDO/1) self-consistent field approaches. The anion is first order Jahn-Teller distorted, and the various distortions that are possible are examined. The electronic absorption spectra of both molecular species, and the effect varying the degree of distortion has on the computed anion spectrum are discussed. These results suggest that the four-orbital model often applied to porphyrin systems in interpreting the low energy spectrum is incomplete for the anion case. We further conclude that the Jahn-Teller distortions calculated by either ab-initio or semiemperical models may be too great. jg
Descriptors : *MAGNESIUM, *SPECTROSCOPY, *ELECTRONIC STATES, *PHTHALOCYANINES, *ANIONS, ELECTRONICS, COMPUTATIONS, QUANTUM CHEMISTRY, MOLECULES, QUANTUM THEORY, STRUCTURES, CONSISTENCY, SPECTRA, LOW ENERGY, ABSORPTION SPECTRA, DISTORTION, MOLECULAR ORBITALS, PORPHYRINS.
Subject Categories : Physical Chemistry
Atomic and Molecular Physics and Spectroscopy
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE