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'Ab initio' in keywords Facet   Publication Year 1998  [X]
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1Author    Michal Jaszuński, Antonio RizzoRequires cookie*
 Title    Ab initio Study of Nitrogen-14 Nuclear Quadrupole Coupling and NMR Signal Linewidths in Some Azoles  
 Abstract    Ab initio values of Nitrogen l4 N Nuclear Quadrupole Coupling Constants (NQCC's) are calcu-lated for a series of methyl-substituted azoles in the Multiconfigurational SCF (MCSCF) approx-imation. The four triazoles and two tetrazoles studied here are all isoelectronic. This enabled us to use the same level of approximation -basis set and active space -for all the molecules. The computed NQCC's are used to estimate the relative widths of the U N NMR signals, assuming an identical effect of molecular tumbling for all the nuclei in a molecule and neglecting solvent effects. The linewidths for the unsubstituted N atoms are, in agreement with experiment, much larger than for the methyl-substituted N atom. For the 1-methyl-tetrazole we present also the NMR shielding and spin-spin coupling constants and discuss in some more detail the dependence of all calculated NMR properties on the basis set and correlation effects. 
  Reference    Z. Naturforsch. 53a, 362—369 (1998); received December 31 1997 
  Published    1998 
  Keywords    14 N NQCC, Azoles, MCSCF, Ab initio, Electron Correlation 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0362.pdf 
 Identifier    ZNA-1998-53a-0362 
 Volume    53