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The circular dichroism spectrum of C76. A quantum chemical study

✍ Scribed by Giorgio Orlandi; Gabriella Poggi; Francesco Zerbetto

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 443 KB
Volume: 224
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00537-0

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✦ Synopsis

We report quantum chemical calculations of the circular dichroism spectrum of CTa. From the onset of the electronic spectrum, around 900 nm, to 430 nm, the simulations agree well with the experiment. In particular, they reproduce the lack of rotatory power at wavelengths longer than 620 nm, the large band system between 620 and 480 nm, and the subsequent band with opposite rotatory power. This allows one to establish the correspondence between an enantiomer and its circular dichroism spectrum.

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