title: Conformational analysis of alternariol on the quantum level.
abstract: 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.
authors: Zuse Institut Berlin, Takustr. 7, 14195 Berlin, Germany.
authors: Olga
authors: O
authors: Scharkoi
authors: Konstantin
authors: K
authors: Fackeldey
authors: Igor
authors: I
authors: Merkulow
authors: Karsten
authors: K
authors: Andrae
authors: Marcus
authors: M
authors: Weber
authors: Irene
authors: I
authors: Nehls
authors: David
authors: D
authors: Siegel
mesh_terms: D007783:Lactones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory
chemical_list: D007783:Lactones; C005197:alternariol