ISSN:
1432-2234
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Semiempirical SCFMO calculations have been carried out on heterocyclic π-systems such as benzoxazole, benzotriazole, γ-pyrone, pyridonimine, pyridonemethide, benzothiazole and so on. A new modification of the Wolfsberg-Helmholz formula has been introduced in the evaluation of the core resonance integrals. The calculated transition energies are in good agreement with the experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527699
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