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Diimides relative energies

The geometries and relative energies of the different conformations of model chalcogen diimides E(NR)2 (E = S, Se R = H, Me, Bu and SiMe3) have been investigated by using ab initio and DET molecular orbital methods.The cis,trans conformation is predicted to be most stable with the exception of the parent molecules E(NH)2 and the unsymmetrical systems RNSNH, for which the cis,cis conformation is slightly more stable than the cis, trans isomer. [Pg.187]

Davis and Goddard calculated that the heat of formation (298 K) of singlet H2NN is 90.1 kcal/mol. This value is only 14 kcal/mol below that of molecular nitrogen and two hydrogen atoms, and is 54 kcal/mol above A//f(298 K) for frani-diimide determined experimentally by Willis et al. The relative energies of 1,1- and frani-1,2-diazene have been calculated by several methods these studies have been reviewed by Parsons and Dykstra. It was found using the... [Pg.545]


See other pages where Diimides relative energies is mentioned: [Pg.25]    [Pg.199]    [Pg.81]    [Pg.199]    [Pg.188]    [Pg.403]    [Pg.111]   
See also in sourсe #XX -- [ Pg.473 ]

See also in sourсe #XX -- [ Pg.8 , Pg.473 ]




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Diimide

Relative energies

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