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1999 (1)
1Author    Takahiro Ueda, Shigenori Nagatomo, Hirotsugu Masui, Nobuo Nakamura, Shigenobu HayashiRequires cookie*
 Title    Hydrogen Bonds in Crystalline Imidazoles Studied by 15 N NMR and ab initio MO Calculations  
 Abstract    Intermolecular hydrogen bonds of the type N-H...N in crystals of imidazole and its 4-substituted and 4,5-disubstituted derivatives were studied by 15 N CP/MAS NMR and an ab initio molecular orbital (MO) calculation. In the 15 N CP/MAS NMR spectrum of each of the imidazole derivatives, two peaks due to the two different functional groups, >NH and =N-, were observed. The value of the I 5 N isotrop-ic chemical shift for each nitrogen atom depends on both the length of the intermolecular hydrogen bond and the kind of the substituent or substituents. It was found that the difference between the experimen-tal chemical shifts of >NH and =N-varies predominantly with the hydrogen bond length but does not show any systematic dependence on the kind of substituent. The ab initio MO calculations suggest that the hydrogen bond formation influences the 15 N isotropic chemical shift predominantly, and that the difference between the 15 N isotropic chemical shift of >NH and =N-varies linearly with the hydrogen bond length. 
  Reference    Z. Naturforsch. 54a, 437—442 (1999); received March 31 1999 
  Published    1999 
  Keywords    15 N CP/MAS NMR, Imidazoles, Hydrogen Bond, 15 N Chemical Shift, ab initio MO Calculation 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0437.pdf 
 Identifier    ZNA-1999-54a-0437 
 Volume    54