CS-INDO/CI investigation on rotamerism and on excited singlet states of 1,2′-binaphthyl. The appearance of locally excited and twisted intramolecular charge-transfer states
- 1 January 1989
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 85 (7) , 839-844
- https://doi.org/10.1039/f29898500839
Abstract
A CS-INDO/S-CI study on rotamerism and on excited singlet states of 1,2′-binaphthyl (1,2′-BN) has been made. Two conformers of similar energy are found at high values of the torsional cordinate (φ= 55 and 125°). As regards the excited singlet states, it is found that S1–S4 are locally excited (LE) states, while S5 and S6 are twisted intramolecular charge-transfer (TICT) states. The consequence of these findings on the photophysical behaviour of 1,2′-BN is briefly discussed.Keywords
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