The circular dichroism spectrum of C76. A quantum chemical study

doi:10.1016/0009-2614(94)00537-0

Chemical Physics Letters

Volume 224, Issues 1–2, 8 July 1994, Pages 113-117

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Abstract

We report quantum chemical calculations of the circular dichroism spectrum of C₇₆. 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 rotary power at wavelengths longer than 620 nm, the large band system between 620 and 480 nm, and the subsequent band with opposite rotary power. This allows one to establish the correspondence between an enantiomer and its circular dichroism spectrum.

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The circular dichroism spectrum of C76. A quantum chemical study

Abstract

Chem. Phys.

Chem. Phys. Letters

Tetrahedron

Chem. Phys. Letters

Nature

Nature

Nature

J. Chem. Soc. Faraday Trans.

Science

Z. Physik

J. Chem. Phys.

Z. Physik. Chem.

The circular dichroism spectrum of C₇₆. A quantum chemical study