Theoretical studies on the electronic spectra of substituted aromatic molecules
β Scribed by F. P. Billingsley; J. E. Bloor
- Publisher
- Springer
- Year
- 1968
- Tongue
- English
- Weight
- 916 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C αC 70 2 2 I II Ε½ . C represents the first kind of carbon atom and so on or the C αC bond in C and I III III 70 a cyclopropane feature with
The dye molecule in a saturated hydrocarbon solvent (instead of the vacuum) is taken as reference state: the a-electrons of solute and solvent are treated as a continuous medium of dielectric constant E o = 2. The n-electrons of the solute are assumed to be immersed in this medium. Solvent shifts O:
## Abstract AM1 semiβempirical method was used to optimize the barbituric acid derivatives substituted with glucosyl **B**~1β5~(series **B**), and the thiobarbituric acid derivatives substituted with glucosyl **T**~1β5~ (series**T**). Based on the optimized structures, INDO/CI method was adopted to