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2001 (1)
2000 (1)
1Author    Hiroyuki IshidaRequires cookie*
 Title    Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations  
 Abstract    Molecular orbital calculations were performed for the six saturated alkylamines (CH 3 NH 2 , (CH 3) 2 NH, (CH 3) 3 N, CH 3 CH 2 NH 2 , (CH 3) 2 CHNH 2 , (CH 3) 3 CNH 2), their protonated cations (CH 3 NH 3 + , (CH 3) 2 NH 2 + , (CH 3) 3 NH + , CH 3 CH 2 NH 3 + , (CH 3) 2 CHNH 3 + , (CH 3) 3 CNH 3 +), and (CH 3) 4 N + using the Hartree-Fock, second-order M0ller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 -0.08 A and shortens the C-C bonds of CH 3 CH 2 NH 2 , (CH 3) 2 CHNH 2 , and (CH 3) 3 CNH 2 by ca. 0.01 A. 
  Reference    Z. Naturforsch. 55a, 769—771 (2000); received August 8 2000 
  Published    2000 
  Keywords    Protonation, Amine, HF, DFT 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0769.pdf 
 Identifier    ZNA-2000-55a-0769 
 Volume    55 
2Author    Hiroyuki Ishida, Naoki Kumagae, Setsuko SatoaRequires cookie*
 Title    Motions of Ethylammonium Ions in Solid Ethylammonium Chloranilate Studied by 1H Nuclear Magnetic Resonance  
 Abstract    The motions of the ethylammonium ion in solid ethylammonium chloranilate, C2H5NH3 • Q H O 4CI2, are studied by *H NMR second moment (M2) and spin-lattice relaxation time {Tx) measurements. Re­ orientations of the CH3 group about the C-C bond axis and the NH3 group about C -N bond axis were observed and their motional parameters were evaluated. The internal rotational barriers of the CH3 and NH3 groups of an isolated C2H5NH3 ion were estimated from ab initio molecular orbital calculations. 
  Reference    Z. Naturforsch. 56a, 523 (2001); received April 30 2001 
  Published    2001 
  Keywords    Nuclear Magnetic Resonance, Molecular Motion, Ethylammonium Ion, HF 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0523.pdf 
 Identifier    ZNA-2001-56a-0523 
 Volume    56