Theoretical Comparative Study of Free Base Porphyrin, Chlorin, Bacteriochlorin, and Isobacteriochlorin: Evaluation of the Potential Roles of ab Initio Hartree−Fock and Density Functional Theories in Hydroporphyrin Chemistry
- 1 April 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 101 (16) , 3290-3297
- https://doi.org/10.1021/jp964069y
Abstract
No abstract availableThis publication has 31 references indexed in Scilit:
- Substituent Effects on Valence Ionization Potentials of Free Base Porphyrins: A Local Density Functional StudyJournal of the American Chemical Society, 1995
- Density Functional Theoretical Study of Oxo(porphyrinato)iron(IV) Complexes, Models of Peroxidase Compounds I and IIThe Journal of Physical Chemistry, 1994
- Substituent Effects in Porphyrazines and PhthalocyaninesJournal of the American Chemical Society, 1994
- Discovery and Synthesis of Less Common Natural HydroporphyrinsChemical Reviews, 1994
- Electron correlation in tetrapyrroles: ab initio calculations on porphyrin and the tautomers of chlorinThe Journal of Physical Chemistry, 1993
- Electronic effects of peripheral substituents in porphyrins: x-ray photoelectron spectroscopy and ab initio self-consistent field calculationsJournal of the American Chemical Society, 1992
- Ab initio SCF studies of basis set effects in free base porphinChemical Physics Letters, 1991
- An all-electron numerical method for solving the local density functional for polyatomic moleculesThe Journal of Chemical Physics, 1990
- Principles for a direct SCF approach to LICAO–MOab‐initio calculationsJournal of Computational Chemistry, 1982
- A local exchange-correlation potential for the spin polarized case. iJournal of Physics C: Solid State Physics, 1972