Go toArchive
Browse byFacets
Bookbag ( 0 )
'Force Field' in keywords
Results  2 Items
Sorted by   
Publication Year
1992 (1)
1975 (1)
1Author    Y. S., W. F.Requires cookie*
 Title    Untersuchung der Konformation bicyclischer Imidderivate mit Hilfe der 270 MHz NMR- Spektroskopie Study of the Conformation of Bicyclic Imide Derivatives with 270 MHz NMR Spectroscopy  
 Abstract    The stable conformation of l-azabicyclo[3,3,0]octane-2,8-dione (1), 2,8-biscyano-methylen-l-azabicyclo[3,3,0]octane (2) and 2-oxo-8-ethoxycarbonylmethylen-l-azabi-cyclo[3,3,0]octane (3) was obtained by analysis of the 270 MHz PMR spectra. The results are correlated with force field calculations. 
  Reference    (Z. Naturforsch. 30b, 591—599 [1975]; eingegangen am 4. Oktober 1974) 
  Published    1975 
  Keywords    Imides, Proton Magnetic Resonance, Karplus Eq, Force Field 
  Similar Items    Find
 TEI-XML for    default:Reihe_B/30/ZNB-1975-30b-0591.pdf 
 Identifier    ZNB-1975-30b-0591 
 Volume    30 
2Author    Martin Ystenes, Wolfgang Brockner, Frank MenzelRequires cookie*
 Title    Scaled Quantum Mechanical (SQM) Force Field Calculations of the Hexathiometadiphosphate Anion P 2 SG ~  
 Abstract    By ab initio quantum mechanical calculations on P 2 S^ -its equilibrium energy, geometry and vibrational frequencies along with their PED values have been obtained. The basis sets STO-5G, 6-31G, STO-5G* and 6-31G* were employed, and force field calculations were carried out at the STO-5G and the STO-5G* levels. The calculations show that the assignment for some bands between 180 and 260 cm " 1 should be corrected. Two scaling factors were needed to fit the calculated frequencies with the observed frequencies within a deviation of less then 20 cm " 1 for all vibrations, with the exception of v 6 (B lg). The calculated frequency of this vibration is very dependent on the polarization functions, and use of STO-2G for the 3d-orbitals corrects most of the deviation. STO-5G* and 6-31G* both give a good description of the geometry of the title ion, although STO-5G* yields a 0.04 Ä too short terminal P-S distance. 
  Reference    Z. Naturforsch. 47a, 614—618 (1992); received February 12 1992 
  Published    1992 
  Keywords    Vibrational spectrum, Force field, Thiophosphate, P 2 S£ - 
  Similar Items    Find
 TEI-XML for    default:Reihe_A/47/ZNA-1992-47a-0614.pdf 
 Identifier    ZNA-1992-47a-0614 
 Volume    47