Journal
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
Volume 74, Issue 6, Pages 1101-1108Publisher
CHEMICAL SOC JAPAN
DOI: 10.1246/bcsj.74.1101
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A fulgide is a photochromic molecule which can not be isomerized by a thermal reaction. The CD spectra of the optically resolved helically chiral indolylfulgide (99% enantiomer excess), whose absolute configurations have been determined by an X-ray crystallographic analysis of their binaphthyl derivative, were estimated theoretically within the framework of semi-empirical molecular-orbital calculations. The optical rotatory strength of the indolylfulgide was calculated based on the Rosenfeld equation by using the optimized structures, conformational energies, and molecular orbitals. The estimated CD spectra reproduced characteristic features, such as the peak shape and sign of the Cotton effect, quite well, though the accuracy of the calculated wavelengths for the individual CD peaks' maxima was fair.
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