The π-Electronic Structures of Five-membered Heterocycles Containing Two or Three Heteroatoms and Their Benzo-derivatives
- 1 November 1970
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 43 (11) , 3344-3353
- https://doi.org/10.1246/bcsj.43.3344
Abstract
The semiempirical Pariser-Parr-Pople SCF method combined with configuration-interaction has been applied for calculation of the electronic spectrum, ionization potential and electron affinity, π-electron distribution and total π-energy of such heterocycles as oxazole, isoxazole, oxadiazoles, imidazole, pyrazole, triazoles and their monobenzo-derivatives, and the theoretical results have been compared with the available spectral data and miscellaneous chemical properties including the position-dependency on substitution reactions, novel photochemical isomerization of several compounds and so forth.This publication has 21 references indexed in Scilit:
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