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Properties of excited states of aromatic rings containing nitrogen

✍ Scribed by Karl Jug; Gerhard Hahn

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
765 KB
Volume
4
Category
Article
ISSN
0192-8651

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✦ Synopsis

Quantum chemical calculations with the semiempirical molecular orbital (MO) method SINDOl were performed on excited states of the following five-and six-membered heterocycles containing nitrogen: imidazol, pyrazol, pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine. The geometries and adiabatic excitation energies of T I , SI, SZ were calculated. We also present charges, bond orders, and dipole moments. Consequences of these results for uv spectroscopic data are discussed.

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