Influence of Nonplanar Distortions of the Tetrapyrrole Macroring on the Electronic States of the Tetraphenylporphin Dication
โ Scribed by V. I. Gael'; V. A. Kuz'mitskii; K. N. Solov'ev
- Book ID
- 111532164
- Publisher
- Springer US
- Year
- 2000
- Tongue
- English
- Weight
- 108 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0021-9037
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๐ SIMILAR VOLUMES
By this remark we mean that the gross atomic charges are same for each sulfur atom and all four N atom charges are the same. The nitrogen atoms are the electrophilic centers of the ion and the sulfur atoms represent the nucleophilic centers.
Extended MC SCF computations of the CAS SCF type have been performed on four energetically low-lying electronic states of Her?+ dications. The X 'Z + ground state is predicted to be thermodynamically stable by 0.72 eV, while the a 'II and A 'II excited states represent metastable species with barrie