Influence of geometric and electronic factors on quadrupole constants XN
1988
For a series of molecules and nitrosyl radicals, quadrupole constants /Chi//sup N/ have been calculated within the framework of the INDO method. For atoms with a given bond (>N/minus/, /contains/>N/minus/, /minus/N=), correlation has been established between the calculated constants and the experimental values. It has been shown that the electronic influence of the nitrogen's environment is the decisive factor; changes in geometry of its bonds are less important.
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