Calculated energies.ofseverai low-lying triplet states of quinoline, isoquinoIine and a series of diazanap~~~cnes are reported for comparison with a recent determination of the nature of the lowest triplet. 'The calculations were made both by ihe CNDO/S CI method and by a direct SCF calculation of t
Triplet—triplet absorption of some azanaphthalenes
✍ Scribed by C. Tetreau; D. Lavalette; F. Peradejordi
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 325 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0009-2614
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The CNDO,5 method of de1 Bent and Jaff6 has been applied to the study of the triplet-triplet absor;?tion of ;eq;jne and omc methylated derivatives. The fist allowed triplet-triplet transition in benzene is assigned to the J%g + 3Bd transition.
Biphenyl in a cooled alcoholic solution shows structured TT absorption bands, weak in the visible and strong in the UV with a maximum at 3'7OOA and en Er= 50 000 litre mole-1 cm-I. Calculations using the PPP SCF method with a large configuration interaction are done using a planar model. The influen
T.&s absorption \* The lowest CT configuraticn (triplet) in fig. 3 may be expected to be host compIeteIy doubly degenerated. From this standpoint, tl,s existence of two bands in the near infrared region may be explained. This point will be discussed in more detail in a future publication.
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