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Nitrogen quadrupole coupling constants calculation

Ab initio calculations of the nuclear quadrupole coupling constant suggest that the cyanate nitrogen atom is more ionic than that of the thiocyanate ion (118), but measurements show the latter to be more ionic than that in the selenocyanate ion (397). [Pg.243]

Nitrogen-14 nuclear quadrupole coupling constants in oxazole have been calculated by using the complete neglect of differential overlap method (CNDO/2) including all the valence electrons,232 and from ab initio molecular-orbital wave functions using Gaussian basis sets.234... [Pg.157]

M. Mirzaei, N.L. Hadipour, Study of hydrogen bonds in l-methyluracU by DFT calculations of oxygen, nitrogen, and hydrogen quadrupole coupling constants and isotropic chemical shifts, Chem. Phys. Lett. 438 (2007) 304. [Pg.218]

See other pages where Nitrogen quadrupole coupling constants calculation is mentioned: [Pg.607]    [Pg.6]    [Pg.88]    [Pg.125]    [Pg.335]    [Pg.863]    [Pg.633]    [Pg.6]    [Pg.125]    [Pg.206]    [Pg.335]    [Pg.863]    [Pg.237]    [Pg.86]    [Pg.29]    [Pg.6]    [Pg.863]    [Pg.88]    [Pg.184]    [Pg.41]    [Pg.67]    [Pg.69]    [Pg.67]    [Pg.69]    [Pg.487]    [Pg.109]    [Pg.108]   
See also in sourсe #XX -- [ Pg.237 ]



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