Go toArchive
Browse byFacets
Bookbag ( 0 )
'MNDO' in keywords
Results  1 Item
Sorted by   
Section
Publication Year
1994 (1)
1Author    Josef Esser, Jörg Fleischhauer, Herbert Frauenrath1, Christoph Jansen, Bernd Kramer, Jan RunsinkRequires cookie*
 Title    Semiempirische Rechnungen zur Bestimmung der Konformation des 4,5-Dihydro-l,3-dioxepins und seines 2-Methyl-Derivats  
 Abstract    Semiempirical Calculations for the Determination o f the Conformation o f 4,5-dihydro-1,3-dioxepine and its 2-methyl derivative The possible conformations of the title compounds have been studied with the semiempirical methods MNDO and AMI. In the local minima, the vibration frequencies have been calculated to get the free enthalpy of each conformer and its equilibrium concentration. The energy minimized structures and the calculated thermodynamical values are compared with experimental results. From our investigations we conclude that the chair conformation is preferred. In the case of the methyl derivative, the substituent favours the equatorial position. 
  Reference    Z. Naturforsch. 49a, 714—718 (1994); received May 2 1994 
  Published    1994 
  Keywords    MNDO, AMI, Free enthalpy, Equilibrium concentration 
  Similar Items    Find
 DEBUG INFO      
 TEI-XML for    default:Reihe_A/49/ZNA-1994-49a-0714.pdf 
 Identifier    ZNA-1994-49a-0714 
 Volume    49