anti-2-Hydroxy-2-methyl-1-tetralone oxime: X-ray and density functional theory study
Artikel i vetenskaplig tidskrift, 2006

Crystals of the title racemic compound, C11H13NO2, consist of two types of molecules (conformers); one molecule has an exocyclic OH group in an equatorial position and the other has this group in an axial position. Consequently, the hydrogen-bond schemes for the two molecules are different. The molecules with equatorial OH groups create infinite parallel chains (formed by the same enantiomer), connected by centrosymmetric dimers of molecules (of mixed enantiomers), both with axial OH groups. Possible interconversion of the conformers and the flexibility of the molecule were studied by means of different MP2 and density functional theory (DFT) methods. The optimization of the structure by the DFT method confirmed the types of the hydrogen bonds.

X-ray structure analysis



Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Dalma Gyepesová

Pavel Mach

Eva Scholtzová

Marta Sališová

Andrej Bohac

Boris Gášpár

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. C62 4 o199-o202


Organisk kemi

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