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1Author    Gabriele Schatte, Helge WillnerRequires cookie*
 Title    Die Wechselwirkung von N 3F mit Lewis-Säuren und HF. N 3F als möglicher Vorläufer für die Synthese von N 3+-Salzen The Interaction of N 3F with Lewis-Acids and HF. N 3F as Possible Precursor for the Synthesis of N 3+ Salts  
 Abstract    Triazadienyl fluoride, N 3F, forms stable adducts with BF3 and AsF5 at low temperatures, as demonstrated by infrared measurements. The Lewis acids are bonded to the Na-atom of N 3F, as deduced from the data for 15N-isotopically enriched N 3F. The basicity of N 3F is comparable to that of ethine and ethene, according to the HF stretching frequency of the N 3F/HF complex isolated in an argon matrix. Despite the low NF bond energy (<150 kJ/mol), abstraction of the fluoride ion and formation of an N 3+ salt was not possible. The different behavior of N 3F and C1N3 towards Lewis acids is discussed. 
  Reference    Z. Naturforsch. 46b, 483—489 (1991); eingegangen am 3. September 1990 
  Published    1991 
  Keywords    Triazadienyl Fluoride, IR Spectra, Lewis Acids, Proton Affinity 
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 TEI-XML for    default:Reihe_B/46/ZNB-1991-46b-0483.pdf 
 Identifier    ZNB-1991-46b-0483 
 Volume    46 
2Author    Z. NaturforschRequires cookie*
 Title    Experimental and Computational Studies on Aminoguanidine Free Base, Monocation and Dication. Part III: Proton Affinities of Guanidine, Aminoguanidine and Glyoxal Bis(amidinohydrazone)  
 Abstract    The structures of glyoxal bis(amidinohydrazone) (GBG) free base and glyoxal bis(amidi-nohydrazonium) monocation and dication were calculated quantum chemically by using the density functional hybrid method B3-LYP with the standard basis set 6 -3 1 G (d). Proton affinities calculated from these data are 246.4 kcal/mol for the free base and 176.0 kcal/mol for the monocation. The proton affinities of guanidine free base (246.2 kcal/mol), am inogua­ nidine free base (242.9 kcal/mol), aminoguanidinium monocation (88.6 kcal/mol) were calcu­ lated for reference. The B3-LYP functional overestimates the proton affinities for all the species studied. For example, for guanidine the proton affinity at the M P2/6-31G (d) level is 238.3 kcal/mol, the experimental reference value being 233 kcal/mol. However, from the B3-LYP values it can be concluded that in the gas phase all the three bases are nearly equally basic. On the other hand, it is known that in aqueous solution guanidine is a much stronger base than aminoguanidine and glyoxal bis(amidinohydrazone). The results are discussed from the point of view of molecular size, shape and symmetry, and hydrogen bonding in solution. 
  Reference    Z. Naturforsch. 53b, 386—392 (1998); received November 21 1997 
  Published    1998 
  Keywords    Proton Affinity, Gas Phase Basicity, Acid Dissociation Constant 
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 TEI-XML for    default:Reihe_B/53/ZNB-1998-53b-0386.pdf 
 Identifier    ZNB-1998-53b-0386 
 Volume    53 
3Author    N. Sathyan, V. Santhanam, J. SobhanadriRequires cookie*
 Title    Conformational Analysis of Chloromethylenimine and its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Quadrupole Interactions  
 Abstract    A molecular conformation study on N-Chloromethylenimine and its 1:1 dimeric form with water has been carried out using the ab-initio method at 6-31 G and 6-31 G* basis set. We consider the two most stable conformers of the N-chloromethylenimine -water binary mixture involving double hydrogen bonds. In all cases the proton affinity has been calculated. Each system considered in this work has the nuclear quadrupole interactions of the nitrogen and chlorine resonant nuclei which have been calculated and compared. It is found that the nuclear quadrupole coupling constant for the nitrogen nucleus increases in the hydrogen bonded complexes and decreases for the chlorine nucleus compared to the monomeric values. The influence of proton affinity is reflected in the nuclear quadrupole coupling constant. 
  Reference    Z. Naturforsch. 51a, 534—536 (1996); received November 20. 1995 
  Published    1996 
  Keywords    N-Chloromethylenimine, Water, Hydrogen bond Nuclear Quadrupole Coupling Con-stant, Proton Affinity, Ab-initio 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-0534.pdf 
 Identifier    ZNA-1996-51a-0534 
 Volume    51