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J Mol Model. 2013 Jun;19(6):2567-72. doi: 10.1007/s00894-013-1803-2. Epub 2013 Mar 6.

Conformational analysis of alternariol on the quantum level.

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  • 1Zuse Institut Berlin, Takustr. 7, 14195 Berlin, Germany.


With the help of theoretical calculations we explain the phenomenon of nonplanarity of crystalline alternariol. We find out that the different orientations of the hydroxyl groups of alternariol influence its planarity and aromaticity and lead to different twists of the structure. The presence of the intramolecular hydrogen bond stabilizes the planar geometry while the loss of the bond results in a twist of over 14°. This effect is thought to be involved while cutting DNA strands by alternariol.

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