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anti-2-Hydroxy-2-methyl-1-tetralone oxime: X-ray and density functional theory study

Vratislav Langer (Institutionen för 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). Vol. C62 (2006), 4, p. o199-o202.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: X-ray structure analysis, conformers



Denna post skapades 2006-08-25.
CPL Pubid: 18596

 

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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)

Ämnesområden

Bioorganisk kemi

Chalmers infrastruktur