Abstract
The affinities of a series of azines for nitrosonium ion (ANO+) were calculated by quantum-chemical methods, AM1 and ab initio. The ANO+ values were found to increase as the number of nitrogen atoms in the ring decreases and the donor power of substituents increases; ring fusion also increases ANO+. The best agreement between the calculated and experimental ANO+ values was attained with the use of AM1 calculations and ab initio methods with split polarization or diffuse functions. Substituted pyridines showed linear correlations between the calculated ANO+ values and substituent constants σ or σ+ or overall charges on the NO group in the complex. Linear correlations were also found between the calculated ANO+ values of azines and their experimental proton affinities.
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