Semi-empirical CNDO/2 MO calculations are reported for the ground states of porphyrin, 2,4-divinylporphyrin (DVP), and alpha, beta, gamma, delta-tetraphenylporphyrin (TPP). Results for TPP refer to the conformation with all phenyl groups perpendicular to the porphyrin ring, calculated to be 108 kJ m
Porphyrins 42. Ground and excited state calculations on the isomers of free base porphine and sirohydrochlorin
β Scribed by Diane C. Rawlings; Ernest R. Davidson; Martin Gouterman
- Publisher
- Springer
- Year
- 1982
- Tongue
- English
- Weight
- 687 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract A covalent dyad composed of a freeβbase porphyrin and a perylene diimide (**1**) was synthesised and characterised by NMR, HRMS, UV/Vis and fluorometric methods. UV/Vis spectrophotometric analysis indicated a moderate coupling between the components in the ground state. Fluorescence spe
All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin were performed. Comparisons are made with other SCF MO CI calculations and with experiment. The results obtained are seen to be in reasonable agreement with experiment. Characteristics of the calculated ba
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