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1996 (1)
1980 (1)
1Author    Zoran Marković, Stanimir Konstantinović, Ivan GutmanRequires cookie*
 Title    The Dependence of Vicinal Proton-Proton Coupling Constants of Norbomenes on Molecular Structure  
 Abstract    A modification of the Karplus equation, containing four mutually independent structural terms and five adjustable parameters, is put forward. The new structural factor, intro-duced into this modification is sin {6 1 -I-6 2)/2. The new equa-tion reproduces experimental NMR vicinal coupling con-stants of norbornenes with a standard deviation of about 0.45 Hz. 
  Reference    Z. Naturforsch. 51a, 1042—1044 (1996); received April 27 1996 
  Published    1996 
  Keywords    Norbornenes, Coupling Constants, Molecular Mechanics, Karplus Equation, NMR 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-1042_n.pdf 
 Identifier    ZNA-1996-51a-1042_n 
 Volume    51 
2Author    Ulrich BurkertRequires cookie*
 Title    The Conformations of Oxacyclooctanes  
 Abstract    The geometries and energies of the conformers of oxocane, the isomeric di-and trioxocanes, and of 1,3,5,7-tetroxocane were calculated by molec-ular mechanics. A boat-chair conformation was preferred by all molecules. From the preference of oxygen in the boat-chair conformations of oxocane (position 3 over 1 over 4) the preferred boat-chair form of all other oxocanes can be derived. The results are compared to experi-mental data, which in part can be reinterpreted. Additional CNDO/2 and MINDO/3 calculations were performed for 1,3,5,7-tetroxocane. 
  Reference    Z. Naturforsch. 35b, 1479—1481 (1980); received July 18 1980 
  Published    1980 
  Keywords    Molecular Mechanics, Force Field Calculations, Oxocanes, Cyclooctane, Conformational Analysis 
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 TEI-XML for    default:Reihe_B/35/ZNB-1980-35b-1479_n.pdf 
 Identifier    ZNB-1980-35b-1479_n 
 Volume    35