ENERGY LEVELS OF PYRIDINE AND OTHER AZINES.
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Date
1967
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Publisher
Ohio State University
Abstract
Semiempirical molecular orbital calculations on pyridine are to be reported. Open-shell calculations of configurations resulting from $\pi^{\ast}\longleftarrow\pi$ and $\pi^{\ast}\longleftarrow n$ MO excitations have been performed and it has been shown that significant charge redistribution effects occur in the latter instance. In particular, it has been found that the $^{1}\Gamma_{\pi \pi^{\ast}}$ state is of lower energy than the $^{1}\Gamma_{\pi \pi^{\ast}}$ state whereas the n-MO is always of lower energy than the highest filled $\pi-MO$. Discussion will be extended to other azines as time permits.
Description
Author Institution: Coates Chemical Laboratories, The Louisiana State University